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#$Date: 2023-09-18 10:27:02 +0300 (Mon, 18 Sep 2023) $
#$Revision: 286374 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/75/8107501.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_8107501
loop_
_publ_author_name
'Zou, Fei'
'Zhang, Sheng-Ting'
'Chen, Jue-Yuan'
'Yuan, Lin'
_publ_section_title
;
 The crystal structure of diaqua-bis(4-bromo-2-formylphenoxy)zinc(II),
 C14H12Br2O6Zn
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              583
_journal_page_last               584
_journal_paper_doi               10.1515/ncrs-2023-0107
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C14 H12 Br2 O6 Zn'
_chemical_formula_sum            'C14 H12 Br2 O6 Zn'
_chemical_formula_weight         501.43
_chemical_name_systematic
;
bis(4-bromo-2-formylphenoxy)zinc dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 103.194(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.43(2)
_cell_length_b                   4.774(4)
_cell_length_c                   11.658(9)
_cell_measurement_reflns_used    4590
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.84
_cell_volume                     1595(2)
_computing_cell_refinement       'Bruker SMART [1]'
_computing_data_collection       'Bruker SMART [1]'
_computing_data_reduction        'Bruker SAINT [1]'
_computing_molecular_graphics    'Bruker SHELXTL [1]'
_computing_publication_material  'Bruker SHELXTL [1]'
_computing_structure_refinement  'SHELXL-2014/7 [3]'
_computing_structure_solution    'SHELXT  [2]'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6951
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.422
_exptl_absorpt_coefficient_mu    6.578
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1516 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.5566.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00074(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+2.6760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0647
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1282
_reflns_number_total             1406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0107_suppl_001.cif
_cod_data_source_block           0m_a
_cod_database_code               8107501
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Rotating group:
 O3(H3A)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C3(H3), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.000000 0.000000 0.000000 0.02945(16) Uani 1 2 d S T P . .
Br1 Br 0.22301(2) 0.41307(10) -0.15865(3) 0.06235(18) Uani 1 1 d . . . . .
O1 O 0.05905(6) 0.2199(4) 0.05857(16) 0.0335(4) Uani 1 1 d . . . . .
O2 O -0.03340(7) 0.2070(4) 0.11757(16) 0.0337(4) Uani 1 1 d . . . . .
C1 C 0.09456(9) 0.2460(5) 0.0101(2) 0.0283(5) Uani 1 1 d . . . . .
O3 O 0.02383(8) -0.3061(4) 0.13883(18) 0.0374(5) Uani 1 1 d . . . . .
H3A H 0.040732 -0.430456 0.115160 0.056 Uiso 1 1 d GR . . . .
C4 C 0.17177(10) 0.3396(7) -0.0903(3) 0.0391(7) Uani 1 1 d . . . . .
C6 C 0.10011(9) 0.0945(5) -0.0909(2) 0.0292(6) Uani 1 1 d . . . . .
C5 C 0.13898(10) 0.1455(6) -0.1397(2) 0.0365(6) Uani 1 1 d . . . . .
H5 H 0.142333 0.046330 -0.205909 0.044 Uiso 1 1 calc R . . . .
C7 C 0.06901(10) -0.1242(6) -0.1452(2) 0.0338(6) Uani 1 1 d . . . . .
H7 H 0.076727 -0.213798 -0.209017 0.041 Uiso 1 1 calc R . . . .
C3 C 0.16772(10) 0.4840(7) 0.0104(3) 0.0410(7) Uani 1 1 d . . . . .
H3 H 0.190588 0.612163 0.044764 0.049 Uiso 1 1 calc R . . . .
C2 C 0.13029(10) 0.4385(6) 0.0590(3) 0.0380(7) Uani 1 1 d . . . . .
H2 H 0.128237 0.537199 0.126435 0.046 Uiso 1 1 calc R . . . .
H3B H 0.0048(15) -0.384(10) 0.151(4) 0.070(15) Uiso 1 1 d . . . . .
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'
Br Br -0.2901 2.4595 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Zn1 O1 180.0 . 5
O1 Zn1 O2 91.69(8) 5 5
O1 Zn1 O2 88.31(8) 5 .
O1 Zn1 O2 88.31(8) . 5
O1 Zn1 O2 91.69(8) . .
O1 Zn1 O3 89.50(9) 5 5
O1 Zn1 O3 90.51(9) 5 .
O1 Zn1 O3 89.49(9) . .
O1 Zn1 O3 90.50(9) . 5
O2 Zn1 O2 180.0 5 .
O2 Zn1 O3 87.14(9) . .
O2 Zn1 O3 92.86(9) 5 .
O2 Zn1 O3 92.86(9) . 5
O2 Zn1 O3 87.14(9) 5 5
O3 Zn1 O3 180.0 5 .
C1 O1 Zn1 128.24(17) . .
C7 O2 Zn1 124.87(17) 5 .
O1 C1 C6 124.4(2) . .
O1 C1 C2 118.9(2) . .
C2 C1 C6 116.7(2) . .
C5 C4 Br1 120.1(2) . .
C5 C4 C3 120.3(3) . .
C3 C4 Br1 119.6(2) . .
C1 C6 C7 123.6(2) . .
C5 C6 C1 120.2(2) . .
C5 C6 C7 116.2(2) . .
C4 C5 C6 120.4(3) . .
O2 C7 C6 127.8(3) 5 .
C2 C3 C4 120.3(3) . .
C3 C2 C1 122.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.011(2) .
Zn1 O1 2.011(2) 5
Zn1 O2 2.106(2) 5
Zn1 O2 2.106(2) .
Zn1 O3 2.175(2) 5
Zn1 O3 2.175(2) .
Br1 C4 1.892(3) .
O1 C1 1.303(3) .
O2 C7 1.230(3) 5
C1 C6 1.422(4) .
C1 C2 1.415(4) .
C4 C5 1.367(4) .
C4 C3 1.389(4) .
C6 C5 1.410(4) .
C6 C7 1.437(4) .
C3 C2 1.367(4) .
