The crystal structure of catena-poly[bis((4-aminophenyl)sulfonyl)(pyrimidin-2-yl)amido-κ2 N,N′)-bis(μ2-4,4′-bipyridine-N,N′-κ2 N:N′)zinc(II) – methanol (1/2), C32H34N10O6S2Zn
Zhang, Xiaofeng; Cao, Yi; Wang, Yanwei; Wang, Shimin; Xu, Zhizhong; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 413–415; doi:10.1515/ncrs-2017-0319

data_8106168
_publ_section_title
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 The crystal structure of
 catena-poly[bis((4-aminophenyl)sulfonyl)(pyrimidin-2-yl)amido-\k2
 N,N&#x2032;)-bis(\m2-4,4&#x2032;-bipyridine-N,N&#x2032;-\k2
 N:N&#x2032;)zinc(II) -- methanol (1/2), C32H34N10O6S2Zn
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              413
_journal_page_last               415
_journal_paper_doi               10.1515/ncrs-2017-0319
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C30 H26 N10 O4 S2 Zn, 2(C H4 O)'
_chemical_formula_sum            'C32 H34 N10 O6 S2 Zn'
_chemical_formula_weight         784.18
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 127.986(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.243(4)
_cell_length_b                   11.2766(17)
_cell_length_c                   15.799(5)
_cell_measurement_reflns_used    1910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.322
_cell_measurement_theta_min      3.037
_cell_volume                     3404.2(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.819
_diffrn_reflns_theta_min         2.132
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_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    1.530
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4046
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0542P)^2^+3.8680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3237
_reflns_number_total             4046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0319_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        3404.0(13)
_cod_database_code               8106168
_olex2_refinement_description
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1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H3A-O3
 0.84 with sigma of 0.02
 N4-H4B = N4-H4A
 0.88 with sigma of 0.02
3.a Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
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