##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
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#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
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data_I
_audit_creation_method     'SHELXL-2018/3, manual editing plus enCIFer'
_journal_date_recd_electronic     2019-09-23
_journal_date_accepted     2019-09-30
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2019
_journal_volume     75
_journal_issue     11
_journal_page_first     1607
_journal_page_last     1612
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989019013446
_journal_coeditor_code     SJ5578
_publ_contact_author_name     'Filipe A. Almeida Paz'
_publ_contact_author_address
;
CICECO--Aveiro Institute of Materials
Department of Chemistry, University of Aveiro
Campus Universitário de Santiago
3810-193 Aveiro
Portuga
;
_publ_contact_author_email     filipe.paz@ua.pt
_publ_contact_author_fax     '(+351) 234 370 985'
_publ_contact_author_phone     ' (+351) 234 370 200'
_publ_section_title
;
One-dimensional ladder gallium coordination polymer
;
loop_
    _publ_author_name
    _publ_author_address
    'Simões, Andrea B.'
;
CICECO--Aveiro Institute of Materials
Department of Chemistry, University of Aveiro
Campus Universitário de Santiago
3810-193 Aveiro
Portugal
;
    "Figueira, Flávio"
;
CICECO--Aveiro Institute of Materials
Department of Chemistry, University of Aveiro
Campus Universitário de Santiago
3810-193 Aveiro
Portugal
;
    'Mendes, Ricardo F.'
;
CICECO--Aveiro Institute of Materials
Department of Chemistry, University of Aveiro
Campus Universitário de Santiago
3810-193 Aveiro
Portugal
;
    "Jéssica S. Barbosa"
;
CICECO--Aveiro Institute of Materials
Department of Chemistry, University of Aveiro
Campus Universitário de Santiago
3810-193 Aveiro
Portugal
QOPNA & LAQV-REQUIMTE, Chemistry Department,
University of Aveiro,
3810-193 Aveiro
Portugal
;
    'Rocha, João'
;
CICECO--Aveiro Institute of Materials
Department of Chemistry, University of Aveiro
Campus Universitário de Santiago
3810-193 Aveiro
Portugal
;
    'Paz, Filipe A. Almeida'
;
CICECO--Aveiro Institute of Materials
Department of Chemistry, University of Aveiro
Campus Universitário de Santiago
3810-193 Aveiro
Portugal
;
_publ_section_synopsis
;
The one-dimensional [Ga(HPDC)(OH)(H₂O)]ₙ ladder-type coordination
polymer can be prepared using three distinct synthetic approaches
(hydrothermal, microwave-assisted and a one-pot process) with crystallite size
varying according to the method employed.
;
_chemical_name_systematic
;\
Poly[[(μ₂-hydroxido)(μ₂-1H-pyrazole-3,5-\
dicarboxylato)gallium(III)] monohydrate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C5 H5 Ga N2 O6'
_chemical_formula_sum     'C5 H5 Ga N2 O6'
_chemical_formula_iupac     '[Ga (C5 H2 N2 O4) (O H) (H2 O)]'
_chemical_formula_weight     258.83
_chemical_melting_point     ?
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     6.6055(13)
_cell_length_b     6.8830(16)
_cell_length_c     8.5178(19)
_cell_angle_alpha     94.804(8)
_cell_angle_beta     101.306(7)
_cell_angle_gamma     108.596(7)
_cell_volume     355.44(14)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3255
_cell_measurement_theta_min     2.47
_cell_measurement_theta_max     25.37
_cell_measurement_temperature     150(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     Colourless
_exptl_crystal_size_max     0.130
_exptl_crystal_size_mid     0.100
_exptl_crystal_size_min     0.070
_exptl_crystal_density_diffrn     2.418
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     256
_exptl_absorpt_coefficient_mu     3.880
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001; Krause et al. 2015)
;
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_ambient_temperature     150(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Sealed tube'
_diffrn_radiation_monochromator     'Multi-layer X-ray mirror'
_diffrn_measurement_device_type     'Bruker D8 QUEST '
_diffrn_measurement_method     'ω / φ scans'
_diffrn_detector_area_resol_mean     10.4167
_diffrn_reflns_number     5768
_diffrn_reflns_av_R_equivalents     0.0336
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_theta_min     3.663
_diffrn_reflns_theta_max     25.393
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     10
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details     ?
_reflns_number_total     1303
_reflns_number_gt     1182
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0367
_refine_ls_R_factor_gt     0.0312
_refine_ls_wR_factor_gt     0.0719
_refine_ls_wR_factor_ref     0.0737
_refine_ls_goodness_of_fit_ref     1.108
_refine_ls_restrained_S_all     1.107
_refine_ls_number_reflns     1303
_refine_ls_number_parameters     136
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0292P)²+1.2151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.654
_refine_diff_density_min     -0.467
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b) and PLATON (Spek, 2009)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ga Ga1 0.20874(7) 0.17985(7) 1.03804(5) 0.00844(15) Uani d 1 . .
    O O1W 0.5321(4) 0.2428(4) 1.0908(3) 0.0140(6) Uani d 1 . .
    H H1X 0.604(6) 0.162(6) 1.147(5) 0.021 Uiso d 1 . .
    H H1Y 0.627(5) 0.335(5) 1.040(5) 0.021 Uiso d 1 . .
    O O1 0.1126(4) -0.1152(4) 1.0094(3) 0.0100(6) Uani d 1 . .
    H H1 0.142(8) -0.167(7) 1.082(6) 0.015 Uiso d 1 . .
    N N1 0.2437(5) 0.1027(5) 0.4128(4) 0.0102(7) Uani d 1 . .
    H H1N 0.249943 -0.023469 0.404671 0.012 Uiso calc 1 . .
    N N2 0.2363(5) 0.2116(5) 0.2909(4) 0.0088(7) Uani d 1 . .
    C C1 0.2537(6) 0.1216(6) 0.7048(5) 0.0103(8) Uani d 1 . .
    C C2 0.2405(6) 0.2131(6) 0.5511(4) 0.0089(8) Uani d 1 . .
    C C3 0.2296(6) 0.4004(6) 0.5154(5) 0.0102(8) Uani d 1 . .
    H H3 0.223752 0.511146 0.586837 0.012 Uiso calc 1 . .
    C C4 0.2289(6) 0.3927(6) 0.3507(4) 0.0074(8) Uani d 1 . .
    C C5 0.2388(6) 0.5450(6) 0.2360(5) 0.0087(8) Uani d 1 . .
    O O2 0.2500(4) 0.4783(4) 0.0937(3) 0.0098(6) Uani d 1 . .
    O O3 0.2423(5) 0.7207(4) 0.2790(3) 0.0137(6) Uani d 1 . .
    O O4 0.2886(5) -0.0428(4) 0.7039(3) 0.0149(6) Uani d 1 . .
    O O5 0.2257(4) 0.2323(4) 0.8208(3) 0.0123(6) Uani d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ga1 O1 . 1.903(3) yes
    Ga1 O5 . 1.932(3) yes
    Ga1 O1 2_557 1.974(3) yes
    Ga1 O2 1_556 1.987(3) yes
    Ga1 O1W . 1.988(3) yes
    Ga1 N2 1_556 2.112(3) yes
    Ga1 Ga1 2_557 2.9716(10) ?
    O1W H1X . 0.943(10) ?
    O1W H1Y . 0.939(10) ?
    O1 H1 . 0.77(5) ?
    N1 N2 . 1.333(4) ?
    N1 C2 . 1.355(5) ?
    N1 H1N . 0.8800 ?
    N2 C4 . 1.326(5) ?
    C1 O4 . 1.224(5) ?
    C1 O5 . 1.276(5) ?
    C1 C2 . 1.499(5) ?
    C2 C3 . 1.369(6) ?
    C3 C4 . 1.399(5) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.487(5) ?
    C5 O3 . 1.225(5) ?
    C5 O2 . 1.284(5) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Ga1 O5 . . 101.59(12) yes
    O1 Ga1 O1 . 2_557 79.94(13) yes
    O5 Ga1 O1 . 2_557 93.13(12) yes
    O1 Ga1 O2 . 1_556 166.31(11) yes
    O5 Ga1 O2 . 1_556 87.28(11) yes
    O1 Ga1 O2 2_557 1_556 89.26(11) yes
    O1 Ga1 O1W . . 99.60(12) yes
    O5 Ga1 O1W . . 88.20(12) yes
    O1 Ga1 O1W 2_557 . 178.65(12) yes
    O2 Ga1 O1W 1_556 . 91.00(11) yes
    O1 Ga1 N2 . 1_556 93.94(12) yes
    O5 Ga1 N2 . 1_556 164.18(12) yes
    O1 Ga1 N2 2_557 1_556 92.49(12) yes
    O2 Ga1 N2 1_556 1_556 78.02(11) yes
    O1W Ga1 N2 . 1_556 86.27(12) yes
    O1 Ga1 Ga1 . 2_557 40.86(8) ?
    O5 Ga1 Ga1 . 2_557 99.50(8) ?
    O1 Ga1 Ga1 2_557 2_557 39.08(8) ?
    O2 Ga1 Ga1 1_556 2_557 127.84(8) ?
    O1W Ga1 Ga1 . 2_557 140.45(9) ?
    N2 Ga1 Ga1 1_556 2_557 94.18(9) ?
    Ga1 O1W H1X . . 124(2) ?
    Ga1 O1W H1Y . . 123(2) ?
    H1X O1W H1Y . . 110.8(16) ?
    Ga1 O1 Ga1 . 2_557 100.06(13) ?
    Ga1 O1 H1 . . 118(4) ?
    Ga1 O1 H1 2_557 . 107(4) ?
    N2 N1 C2 . . 110.6(3) ?
    N2 N1 H1N . . 124.7 ?
    C2 N1 H1N . . 124.7 ?
    C4 N2 N1 . . 106.8(3) ?
    C4 N2 Ga1 . 1_554 112.3(2) ?
    N1 N2 Ga1 . 1_554 140.7(3) ?
    O4 C1 O5 . . 129.1(4) ?
    O4 C1 C2 . . 118.2(3) ?
    O5 C1 C2 . . 112.7(3) ?
    N1 C2 C3 . . 107.5(3) ?
    N1 C2 C1 . . 119.5(3) ?
    C3 C2 C1 . . 133.0(4) ?
    C2 C3 C4 . . 104.8(3) ?
    C2 C3 H3 . . 127.6 ?
    C4 C3 H3 . . 127.6 ?
    N2 C4 C3 . . 110.3(3) ?
    N2 C4 C5 . . 115.1(3) ?
    C3 C4 C5 . . 134.4(3) ?
    O3 C5 O2 . . 124.3(4) ?
    O3 C5 C4 . . 121.2(3) ?
    O2 C5 C4 . . 114.5(3) ?
    C5 O2 Ga1 . 1_554 118.6(2) ?
    C1 O5 Ga1 . . 129.9(3) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C2 N1 N2 C4 . . . . 0.2(4) ?
    C2 N1 N2 Ga1 . . . 1_554 -173.6(3) ?
    N2 N1 C2 C3 . . . . 0.2(4) ?
    N2 N1 C2 C1 . . . . -178.4(3) ?
    O4 C1 C2 N1 . . . . 7.0(5) ?
    O5 C1 C2 N1 . . . . -173.1(3) ?
    O4 C1 C2 C3 . . . . -171.2(4) ?
    O5 C1 C2 C3 . . . . 8.7(6) ?
    N1 C2 C3 C4 . . . . -0.5(4) ?
    C1 C2 C3 C4 . . . . 177.8(4) ?
    N1 N2 C4 C3 . . . . -0.5(4) ?
    Ga1 N2 C4 C3 1_554 . . . 175.2(2) ?
    N1 N2 C4 C5 . . . . 175.1(3) ?
    Ga1 N2 C4 C5 1_554 . . . -9.2(4) ?
    C2 C3 C4 N2 . . . . 0.7(4) ?
    C2 C3 C4 C5 . . . . -173.7(4) ?
    N2 C4 C5 O3 . . . . -177.0(3) ?
    C3 C4 C5 O3 . . . . -2.8(7) ?
    N2 C4 C5 O2 . . . . 1.0(5) ?
    C3 C4 C5 O2 . . . . 175.2(4) ?
    O3 C5 O2 Ga1 . . . 1_554 -173.3(3) ?
    C4 C5 O2 Ga1 . . . 1_554 8.8(4) ?
    O4 C1 O5 Ga1 . . . . -4.2(6) ?
    C2 C1 O5 Ga1 . . . . 175.8(2) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O1W H1X O4 2_657 0.943 1.725 2.643(4) 164 yes
    O1W H1Y O2 2_666 0.939 1.885 2.803(4) 165 yes
    O1 H1 O3 1_546 0.77 1.99 2.751(4) 175 yes
    N1 H1N O3 1_545 0.88 1.96 2.773(4) 152.4 yes
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_T_min     0.632
_shelx_estimated_absorpt_T_max     0.773
