Crystal structure of poly[aqua-μ2-4,4′-bipyridine-κ2 N:N′)-μ2-bis(2-(2-((2,6-dichlorophenyl)amino)phenyl)acetato-κ2 O,O′)zinc(II)], C38H28Cl4N4O4Zn
Tang, Qian-Qian; Li, Shi-Hui; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1277–1278; doi:10.1515/ncrs-2020-0254

data_8105442
_publ_section_title
;
 Crystal structure of poly[aqua-\m2-4,4&#x2032;-bipyridine-\k2
 N:N&#x2032;)-\m2-bis(2-(2-((2,6-dichlorophenyl)amino)phenyl)acetato-\k2
 O,O&#x2032;)zinc(II)], C38H28Cl4N4O4Zn
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1277
_journal_page_last               1278
_journal_paper_doi               10.1515/ncrs-2020-0254
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         '0.5(C76 H56 Cl8 N8 O8 Zn2)'
_chemical_formula_sum            'C38 H28 Cl4 N4 O4 Zn'
_chemical_formula_weight         811.81
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.506(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.2980(15)
_cell_length_b                   7.8254(3)
_cell_length_c                   13.8939(9)
_cell_measurement_reflns_used    3370
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.25
_cell_volume                     3616.9(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10765
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.23
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.7561
_exptl_absorpt_correction_T_min  0.6678
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+16.0929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                2461
_reflns_number_total             3370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2020-0254_suppl.cif
_cod_data_source_block           b
_cod_database_code               8105442
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 Zn1, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Riding coordinates:
 N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C18(H18), C19(H19)
;
_olex2_submission_special_instructions 'No special instructions were received'