##############################################################################
#                                                                            #
# 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.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# 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 # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_journal_date_recd_electronic     2019-08-15
_journal_date_accepted     2019-08-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2019
_journal_volume     75
_journal_issue      9
_journal_page_first     1386
_journal_page_last     1388
_journal_paper_category     GI
_journal_paper_doi     10.1107/S2056989019011757
_journal_coeditor_code     WM5517
_publ_contact_author_name     'David Wenhua BI'
_publ_contact_author_address
;
Crystal Growth facilty
EPFL SB IPHYS-GE
Batiment PH Station 3
CH-1015 Lausanne,
Switzerland
;
_publ_contact_author_email     'wen.bi@epfl.ch'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
New refinement of the crystal structure of Zn(NH₃)₂Cl₂ at 100 K
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Ivšić, Trpimir' .
;
Laboratory of Physics of Complex Matter
Ecole Polytechnique Fédérale de Lausanne,
Switzerland
;
    'Bi, David Wenhua' .
;
Crystal Growth Facility,
Ecole Polytechnique Fédérale de Lausanne,
Switzerland
;
    'Magrez, Arnaud' .
;
Crystal Growth Facility,
Ecole Polytechnique Fédérale de Lausanne,
Switzerland
;
_publ_section_synopsis
;
The crystal structure of Zn(NH₃)₂Cl₂ was redetermined at low temperature,
revealing the positions of the hydrogen atoms.
;
_chemical_name_systematic
;
Diamminedichloridozinc
;
_chemical_name_common     ?
_chemical_formula_moiety     'Cl2 H6 N2 Zn'
_chemical_formula_sum     'Cl2 H6 N2 Zn'
_chemical_formula_iupac     '[Zn Cl2 (N H3)2]'
_chemical_formula_weight     170.34
_chemical_melting_point     ?
_space_group_crystal_system     orthorhombic
_space_group_name_H-M_alt     'I m m a'
_space_group_name_Hall     '-I 2b 2'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y+1/2, z'
    '-x, y+1/2, -z'
    'x, -y, -z'
    'x+1/2, y+1/2, z+1/2'
    '-x+1/2, -y+1, z+1/2'
    '-x+1/2, y+1, -z+1/2'
    'x+1/2, -y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, y-1/2, -z'
    'x, -y-1/2, z'
    '-x, y, z'
    '-x+1/2, -y+1/2, -z+1/2'
    'x+1/2, y, -z+1/2'
    'x+1/2, -y, z+1/2'
    '-x+1/2, y+1/2, z+1/2'
_cell_length_a     7.7077(2)
_cell_length_b     8.0226(2)
_cell_length_c     8.4526(3)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     522.67(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1597
_cell_measurement_theta_min     3.5830
_cell_measurement_theta_max     37.3600
_cell_measurement_temperature     100(2)
_exptl_crystal_description     irregular
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.26
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     2.165
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     336
_exptl_absorpt_coefficient_mu     5.555
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_absorpt_correction_T_min     0.277
_exptl_absorpt_correction_T_max     0.454
_diffrn_ambient_temperature     100.15
_diffrn_source     'micro-focus sealed X-ray tube'
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Rigaku SuperNOVA'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     2303
_diffrn_reflns_av_R_equivalents     0.0166
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_theta_min     3.501
_diffrn_reflns_theta_max     36.303
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     0.989
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details     ?
_reflns_number_total     708
_reflns_number_gt     678
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0163
_refine_ls_R_factor_gt     0.0151
_refine_ls_wR_factor_gt     0.0350
_refine_ls_wR_factor_ref     0.0356
_refine_ls_goodness_of_fit_ref     1.041
_refine_ls_restrained_S_all     1.041
_refine_ls_number_reflns     708
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0188P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.502
_refine_diff_density_min     -0.546
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_extinction_coef     0.0043(6)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'Cl' 'Cl' 0.1484 0.1585
                         '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'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
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
    Zn Zn1 0.500000 0.250000 0.61168(2) 0.01163(6) Uani d 1 . .
    Cl Cl1 0.500000 0.47954(3) 0.76915(3) 0.01375(6) Uani d 1 . .
    N N1 0.28237(15) 0.250000 0.47949(13) 0.01603(17) Uani d 1 . .
    H H1A 0.274(3) 0.3281(19) 0.416(2) 0.045(4) Uiso d 1 . .
    H H1B 0.206(5) 0.250000 0.533(4) 0.090(11) Uiso 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
    Zn1 Cl1 2_655 2.2722(3) ?
    Zn1 Cl1 . 2.2722(3) ?
    Zn1 N1 2_655 2.0155(11) ?
    Zn1 N1 . 2.0155(11) ?
    N1 H1A 11_565 0.825(17) ?
    N1 H1A . 0.825(17) ?
    N1 H1B . 0.74(4) ?
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
    Cl1 Zn1 Cl1 2_655 . 108.282(14) ?
    N1 Zn1 Cl1 . . 108.951(17) ?
    N1 Zn1 Cl1 2_655 2_655 108.951(17) ?
    N1 Zn1 Cl1 . 2_655 108.951(17) ?
    N1 Zn1 Cl1 2_655 . 108.950(17) ?
    N1 Zn1 N1 2_655 . 112.66(7) ?
    Zn1 N1 H1A . 11_565 115.0(13) ?
    Zn1 N1 H1A . . 115.0(13) ?
    Zn1 N1 H1B . . 109(3) ?
    H1A N1 H1A . 11_565 99(2) ?
    H1A N1 H1B . . 109(2) ?
    H1B N1 H1A . 11_565 109(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
    N1 H1A Cl1 9_666 0.825(17) 2.806(18) 3.4552(9) 137.0(17) yes
    N1 H1A Cl1 6_554 0.825(17) 2.897(18) 3.5505(9) 137.6(16) yes
    N1 H1B Cl1 13_556 0.74(4) 2.95(3) 3.5556(10) 140.6(8) yes
    N1 H1B Cl1 14_456 0.74(4) 2.95(3) 3.5556(10) 140.6(8) 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     0.326
_shelx_estimated_absorpt_T_max     0.470
