Crystal structure of poly[(μ2-1,1′-(oxybis(4,1-phenylene)bis(1H-imidazole)-κ2N,N′)(μ2-1,3-benzenecarboxylato-κ3 O,O′:O′′)zinc(II)] dihydrate, C26H22N4O7Zn
Xu, Bo-Tao; Mao, Ze-Jun; He, Li-Xiang; Guo, Sheng-Cong; Zhang, Guo-Dong; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 973–974; doi:10.1515/ncrs-2019-0191

data_8105908
_publ_section_title
;
 Crystal structure of
 poly[(\m2-1,1&#x2032;-(oxybis(4,1-phenylene)bis(1H-imidazole)-\k2N,N&#x2032;)(\m2-1,3-benzenecarboxylato-\k3
 O,O&#x2032;:O&#x2032;&#x2032;)zinc(II)] dihydrate, C26H22N4O7Zn
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              973
_journal_page_last               974
_journal_paper_doi               10.1515/ncrs-2019-0191
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C26 H18 N4 O5 Zn, 2(H2 O)'
_chemical_formula_sum            'C26 H22 N4 O7 Zn'
_chemical_formula_weight         567.84
_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'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 103.376(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1134(4)
_cell_length_b                   16.0238(7)
_cell_length_c                   17.8763(7)
_cell_measurement_reflns_used    13277
_cell_measurement_temperature    130(3)
_cell_measurement_theta_max      28.0570
_cell_measurement_theta_min      3.3330
_cell_volume                     2539.7(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(3)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   35.00   60.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -99.0000  -90.0000 25

  2 omega  -51.00   -2.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -57.0000 -150.0000 49

  3 omega  -55.00   50.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -19.0000  -90.0000 105

  4 omega   -3.00   69.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   57.0000  -60.0000 72

  5 omega  -12.00   56.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -99.0000 -180.0000 68

  6 omega   20.00   46.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   57.0000   60.0000 26

  7 omega  -36.00  -10.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   57.0000   60.0000 26

  8 omega  -83.00    1.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -77.0000   60.0000 84

  9 omega  -13.00   15.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -86.0000  -70.0000 28
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0077646000
_diffrn_orient_matrix_UB_12      0.0174290000
_diffrn_orient_matrix_UB_13      -0.0283753000
_diffrn_orient_matrix_UB_21      -0.0468856000
_diffrn_orient_matrix_UB_22      -0.0048719000
_diffrn_orient_matrix_UB_23      0.0057256000
_diffrn_orient_matrix_UB_31      -0.0161771000
_diffrn_orient_matrix_UB_32      0.0348276000
_diffrn_orient_matrix_UB_33      0.0144895000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39449
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.084
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5816
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0465
_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/[\s^2^(Fo^2^)+(0.0354P)^2^+1.2272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4311
_reflns_number_total             5816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0191_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8105908
_chemical_oxdiff_formula         'C Zn'
_shelx_estimated_absorpt_t_max   0.870
_shelx_estimated_absorpt_t_min   0.763
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O1B \\sim O1A \\sim C1 \\sim C10: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(O1B)=1-FVAR(1)
 Sof(O1A)=FVAR(1)
4.a Free rotating group:
 O6(H6A,H6B), O7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23),
  C25(H25)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;