#------------------------------------------------------------------------------
#$Date: 2022-04-01 12:06:29 +0300 (Fri, 01 Apr 2022) $
#$Revision: 274209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/49/8104996.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8104996
loop_
_publ_author_name
'Chang, Xin-Hong'
_publ_section_title
;
 The crystal structure of poly[(m4-4-bromoisophthalato-κ4O:
 O′:O′′:O′′′)zinc(II)],
 C8H3BrO4Zn
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              3
_journal_page_last               4
_journal_paper_doi               10.1515/ncrs-2019-0397
_journal_volume                  235
_journal_year                    2019
_chemical_formula_moiety         'C8 H3 Br O4 Zn'
_chemical_formula_sum            'C8 H3 Br O4 Zn'
_chemical_formula_weight         308.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 98.942(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7134(4)
_cell_length_b                   15.4354(13)
_cell_length_c                   12.0064(9)
_cell_measurement_reflns_used    1718
_cell_measurement_temperature    292.67(10)
_cell_measurement_theta_max      27.4140
_cell_measurement_theta_min      4.3110
_cell_volume                     862.89(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.67(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -74.00  45.00   1.00    4.58    --  -16.00   0.00-150.00  119
  2  ω    -88.00 -63.00   1.00    4.58    --  -16.00-178.00  30.00   25
  3  ω     -1.00  56.00   1.00    4.58    --   16.93 -99.00-150.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0475689000
_diffrn_orient_matrix_UB_12      -0.0429211000
_diffrn_orient_matrix_UB_13      -0.0076039000
_diffrn_orient_matrix_UB_21      0.1374984000
_diffrn_orient_matrix_UB_22      0.0107607000
_diffrn_orient_matrix_UB_23      0.0296976000
_diffrn_orient_matrix_UB_31      -0.0448786000
_diffrn_orient_matrix_UB_32      -0.0125370000
_diffrn_orient_matrix_UB_33      0.0513312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3504
_diffrn_reflns_theta_full        26.3639
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.44
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.3738
_exptl_crystal_description       plate
_exptl_crystal_F_000             592.5123
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.9929
_refine_diff_density_min         -1.3800
_refine_diff_density_rms         0.1945
_refine_ls_d_res_high            0.8002
_refine_ls_d_res_low             5.9302
_refine_ls_goodness_of_fit_ref   1.0371
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0371
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0571P)²+1.5821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1193
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                1491
_reflns_number_total             1754
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            suppl_ncrs-2019-0397_suppl.cif
_cod_data_source_block           1
_cod_database_code               8104996
_chemical_oxdiff_formula         C1H1N1O1Zn1
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C2(H2)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Br1 Br 0.27909(18) 0.69278(5) 0.36560(6) 0.0493(3) Uani 1.000000 .
Zn1 Zn 1.20838(12) 0.60376(4) 1.02274(5) 0.0169(2) Uani 1.000000 .
O1 O 1.0300(8) 0.5767(3) 0.8725(3) 0.0241(9) Uani 1.000000 .
O2 O 0.6684(8) 0.4823(3) 0.8646(3) 0.0270(9) Uani 1.000000 .
O3 O 1.0145(7) 0.7997(3) 0.5849(3) 0.0249(9) Uani 1.000000 .
O4 O 0.5867(7) 0.8474(3) 0.5092(3) 0.0265(9) Uani 1.000000 .
C1 C 0.6498(11) 0.5860(4) 0.7202(4) 0.0187(11) Uani 1.000000 .
C2 C 0.7533(11) 0.6645(4) 0.6849(4) 0.0195(11) Uani 1.000000 .
C3 C 0.6330(10) 0.7027(3) 0.5844(4) 0.0163(11) Uani 1.000000 .
C4 C 0.4181(11) 0.6580(4) 0.5160(4) 0.0216(11) Uani 1.000000 .
C5 C 0.3111(13) 0.5808(4) 0.5505(5) 0.0287(13) Uani 1.000000 .
C6 C 0.4221(12) 0.5451(4) 0.6537(4) 0.0260(12) Uani 1.000000 .
C7 C 0.7910(11) 0.5451(4) 0.8276(4) 0.0199(11) Uani 1.000000 .
C8 C 0.7455(11) 0.7897(3) 0.5562(4) 0.0183(11) Uani 1.000000 .
H5 H 0.1633(13) 0.5527(4) 0.5040(5) 0.0345(16) Uiso 1.000000 R
H6 H 0.3451(12) 0.4944(4) 0.6781(4) 0.0312(15) Uiso 1.000000 R
H2 H 0.9063(11) 0.6916(4) 0.7298(4) 0.0234(13) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Zn1 O1 123.61(17) 3_767 .
O3 Zn1 O1 111.27(17) 4_576 .
O3 Zn1 O2 111.50(17) 4_576 3_767
O4 Zn1 O1 106.08(16) 4_676 .
O4 Zn1 O2 98.31(17) 4_676 3_767
O4 Zn1 O3 102.91(16) 4_676 4_576
C7 O1 Zn1 135.7(3) . .
C7 O2 Zn1 133.1(4) . 3_767
C8 O3 Zn1 119.7(3) . 4_575
C8 O4 Zn1 136.7(3) . 4_475
C6 C1 C2 119.7(5) . .
C7 C1 C2 119.9(5) . .
C7 C1 C6 120.4(5) . .
C3 C2 C1 121.4(5) . .
H2 C2 C1 119.3(3) . .
H2 C2 C3 119.3(3) . .
C4 C3 C2 117.8(5) . .
C8 C3 C2 117.9(5) . .
C8 C3 C4 124.3(5) . .
C3 C4 Br1 122.3(4) . .
C5 C4 Br1 116.2(4) . .
C5 C4 C3 121.3(5) . .
C6 C5 C4 120.5(5) . .
H5 C5 C4 119.8(3) . .
H5 C5 C6 119.8(3) . .
C5 C6 C1 119.1(5) . .
H6 C6 C1 120.4(3) . .
H6 C6 C5 120.4(3) . .
O2 C7 O1 125.4(5) . .
C1 C7 O1 116.8(5) . .
C1 C7 O2 117.8(5) . .
O4 C8 O3 122.8(5) . .
C3 C8 O3 114.9(5) . .
C3 C8 O4 122.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C4 1.900(5) .
Zn1 O1 1.914(3) .
Zn1 O2 1.920(4) 3_767
Zn1 O3 1.955(4) 4_576
Zn1 O4 1.966(3) 4_676
O1 C7 1.268(6) .
O2 C7 1.246(7) .
O3 C8 1.271(6) .
O4 C8 1.241(6) .
C1 C2 1.396(7) .
C1 C6 1.386(7) .
C1 C7 1.496(7) .
C2 C3 1.383(7) .
C2 H2 0.9300 .
C3 C4 1.386(7) .
C3 C8 1.501(7) .
C4 C5 1.381(8) .
C5 C6 1.382(8) .
C5 H5 0.9300 .
C6 H6 0.9300 .
