##############################################################################
#                                                                            #
# This CIF contains the data for a data article accepted for                 #
# publication in IUCrData. It conforms to the requirements of                #
# Notes for Authors for IUCrData, and has been                               #
# peer reviewed under the auspices of IUCrData.                              #
#                                                                            #
# 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 data    # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_journal_date_recd_electronic     2023-12-18
_journal_date_accepted     2024-01-09
_journal_name_full     'IUCrData'
_journal_year     2024
_journal_volume     9
_journal_issue      1
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HM
_journal_paper_doi     10.1107/S2414314624000373
_journal_coeditor_code     WM4203
_publ_contact_author_name     'Rafael A. Adrian'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of the Incarnate Word
San Antonio, Texas 78209
USA
;
_publ_contact_author_email     adrian@uiwtx.edu
_publ_contact_author_fax     ?
_publ_contact_author_phone     '+12108322117'
_publ_section_title
;
Dichlorido(4,7-dimethoxy-1,10-phenanthroline-κ²N,N')zinc(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Rose, Nalani P.' .
;
Department of Chemistry and Biochemistry
University of the Incarnate Word
San Antonio, Texas 78209
USA
;
    'Arman, Hadi D.' .
;
Department of Chemistry
The University of Texas at San Antonio
San Antonio, Texas 78249
USA
;
    'Adrian, Rafael A.' .
;
Department of Chemistry and Biochemistry
University of the Incarnate Word
San Antonio, Texas 78209
USA
;
_publ_section_synopsis
;
In the crystal structure of the title compound, the central zinc(II) metal atom
is surrounded by two N atoms of a bidentate 4,7-methoxy-1,10-phenanthroline
ligand and two chlorido ligands in a distorted tetrahedral coordination
environment.
;
_chemical_name_systematic
;
Dichlorido(4,7-dimethoxy-1,10-phenanthroline-κ²N,N')zinc(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C14 H12 Cl2 N2 O2 Zn'
_chemical_formula_sum     'C14 H12 Cl2 N2 O2 Zn'
_chemical_formula_iupac     '[Zn Cl2 (C14 H12 N2 O2)]'
_chemical_formula_weight     376.53
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'C 1 2/c 1'
_space_group_name_Hall     '-C 2yc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     14.7877(6)
_cell_length_b     9.9287(4)
_cell_length_c     9.5230(3)
_cell_angle_alpha     90
_cell_angle_beta     95.233(4)
_cell_angle_gamma     90
_cell_volume     1392.36(9)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4164
_cell_measurement_theta_min     4.5630
_cell_measurement_theta_max     75.9700
_cell_measurement_temperature     100.01(10)
_exptl_crystal_description     block
_exptl_crystal_colour     'clear colourless'
_exptl_crystal_size_max     0.096
_exptl_crystal_size_mid     0.049
_exptl_crystal_size_min     0.033
_exptl_crystal_density_diffrn     1.796
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     760
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
    -5 -5 -1 0.0254
    -1 1 6 0.0219
    -7 4 0 0.0042
    7 -4 1 0.0172
    -4 1 6 0.0213
    3 5 2 0.0161
    5 0 -5 0.0511
    -3 -5 -3 0.0266
_exptl_absorpt_coefficient_mu     6.030
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_absorpt_correction_T_min     0.780
_exptl_absorpt_correction_T_max     1.000
_diffrn_ambient_temperature     100.01(10)
_diffrn_source     'micro-focus sealed X-ray tube'
_diffrn_radiation_type     'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator     mirror
_diffrn_measurement_device_type     'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_device     'four-circle diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector     'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean     10.0000
_diffrn_reflns_number     6451
_diffrn_reflns_av_R_equivalents     0.0438
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_theta_min     5.373
_diffrn_reflns_theta_max     76.132
_diffrn_reflns_theta_full     67.684
_diffrn_measured_fraction_theta_max     0.955
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -7
_diffrn_reflns_limit_l_max     11
_diffrn_radiation_probe     x-ray
_refine_special_details     ?
_reflns_number_total     1385
_reflns_number_gt     1282
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0310
_refine_ls_R_factor_gt     0.0284
_refine_ls_wR_factor_gt     0.0768
_refine_ls_wR_factor_ref     0.0783
_refine_ls_goodness_of_fit_ref     1.070
_refine_ls_restrained_S_all     1.070
_refine_ls_number_reflns     1385
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0424P)²+1.5215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.358
_refine_diff_density_min     -0.541
_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' 0.0181 0.0091
                         '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'
    'Cl' 'Cl' 0.3639 0.7018
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0311 0.0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0492 0.0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn' 'Zn' -1.5491 0.6778
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al.,  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
    Zn Zn1 0.500000 0.13609(4) 0.250000 0.02301(15) Uani d 1 . .
    Cl Cl1 0.39338(4) 0.02563(5) 0.35249(5) 0.03050(17) Uani d 1 . .
    O O1 0.66212(10) 0.65250(14) 0.53657(14) 0.0218(3) Uani d 1 . .
    N N1 0.56174(11) 0.29536(17) 0.36247(16) 0.0199(3) Uani d 1 . .
    C C5 0.53355(13) 0.4178(2) 0.30988(19) 0.0182(4) Uani d 1 . .
    C C4 0.56632(13) 0.5410(2) 0.36602(19) 0.0183(4) Uani d 1 . .
    C C6 0.53195(13) 0.6646(2) 0.30625(19) 0.0189(4) Uani d 1 . .
    H H6 0.553852 0.747773 0.345289 0.023 Uiso calc 1 . .
    C C2 0.66450(14) 0.4095(2) 0.5321(2) 0.0218(4) Uani d 1 . .
    H H2 0.711381 0.402937 0.606948 0.026 Uiso calc 1 . .
    C C3 0.63399(13) 0.5341(2) 0.48287(19) 0.0194(4) Uani d 1 . .
    C C1 0.62520(13) 0.2938(2) 0.4699(2) 0.0214(4) Uani d 1 . .
    H H1 0.645131 0.208835 0.506840 0.026 Uiso calc 1 . .
    C C7 0.73512(14) 0.6509(2) 0.6477(2) 0.0239(4) Uani d 1 . .
    H H7A 0.789459 0.611872 0.612157 0.036 Uiso calc 1 . .
    H H7B 0.717317 0.596632 0.726610 0.036 Uiso calc 1 . .
    H H7C 0.748220 0.743207 0.679964 0.036 Uiso calc 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 . 2.2186(5) y
    Zn1 Cl1 2_655 2.2186(5) y
    Zn1 N1 2_655 2.0744(18) y
    Zn1 N1 . 2.0744(18) y
    O1 C3 . 1.334(2) ?
    O1 C7 . 1.441(2) ?
    N1 C5 . 1.365(3) ?
    N1 C1 . 1.324(3) ?
    C5 C5 2_655 1.442(4) ?
    C5 C4 . 1.404(3) ?
    C4 C6 . 1.427(3) ?
    C4 C3 . 1.429(3) ?
    C6 C6 2_655 1.362(4) ?
    C6 H6 . 0.9500 ?
    C2 H2 . 0.9500 ?
    C2 C3 . 1.383(3) ?
    C2 C1 . 1.395(3) ?
    C1 H1 . 0.9500 ?
    C7 H7A . 0.9800 ?
    C7 H7B . 0.9800 ?
    C7 H7C . 0.9800 ?
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_655 120.75(3) y
    N1 Zn1 Cl1 2_655 2_655 116.53(4) y
    N1 Zn1 Cl1 . . 116.53(4) y
    N1 Zn1 Cl1 2_655 . 107.88(4) y
    N1 Zn1 Cl1 . 2_655 107.88(4) y
    N1 Zn1 N1 2_655 . 80.66(9) y
    C3 O1 C7 . . 117.29(16) ?
    C5 N1 Zn1 . . 112.59(13) ?
    C1 N1 Zn1 . . 129.60(15) ?
    C1 N1 C5 . . 117.74(18) ?
    N1 C5 C5 . 2_655 117.08(11) ?
    N1 C5 C4 . . 123.58(18) ?
    C4 C5 C5 . 2_655 119.34(11) ?
    C5 C4 C6 . . 119.99(18) ?
    C5 C4 C3 . . 116.58(18) ?
    C6 C4 C3 . . 123.43(18) ?
    C4 C6 H6 . . 119.7 ?
    C6 C6 C4 2_655 . 120.66(11) ?
    C6 C6 H6 2_655 . 119.7 ?
    C3 C2 H2 . . 120.6 ?
    C3 C2 C1 . . 118.81(19) ?
    C1 C2 H2 . . 120.6 ?
    O1 C3 C4 . . 115.33(18) ?
    O1 C3 C2 . . 125.27(18) ?
    C2 C3 C4 . . 119.40(19) ?
    N1 C1 C2 . . 123.82(19) ?
    N1 C1 H1 . . 118.1 ?
    C2 C1 H1 . . 118.1 ?
    O1 C7 H7A . . 109.5 ?
    O1 C7 H7B . . 109.5 ?
    O1 C7 H7C . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
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
    Zn1 N1 C5 C5 . . . 2_655 1.0(2) ?
    Zn1 N1 C5 C4 . . . . -178.96(14) ?
    Zn1 N1 C1 C2 . . . . 176.64(13) ?
    N1 C5 C4 C6 . . . . -178.83(16) ?
    N1 C5 C4 C3 . . . . 1.2(3) ?
    C5 N1 C1 C2 . . . . 0.1(3) ?
    C5 C5 C4 C6 2_655 . . . 1.2(3) ?
    C5 C5 C4 C3 2_655 . . . -178.81(19) ?
    C5 C4 C6 C6 . . . 2_655 -0.7(3) ?
    C5 C4 C3 O1 . . . . -178.24(15) ?
    C5 C4 C3 C2 . . . . 1.2(2) ?
    C6 C4 C3 O1 . . . . 1.8(2) ?
    C6 C4 C3 C2 . . . . -178.77(17) ?
    C3 C4 C6 C6 . . . 2_655 179.3(2) ?
    C3 C2 C1 N1 . . . . 2.2(3) ?
    C1 N1 C5 C5 . . . 2_655 178.14(19) ?
    C1 N1 C5 C4 . . . . -1.8(3) ?
    C1 C2 C3 O1 . . . . 176.58(17) ?
    C1 C2 C3 C4 . . . . -2.8(3) ?
    C7 O1 C3 C4 . . . . -175.50(15) ?
    C7 O1 C3 C2 . . . . 5.1(3) ?
_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     0.595
_shelx_estimated_absorpt_T_max     0.826
