Synthesis and crystal structure of catena-poly[bis(2-(2-((2,6-dichlorophenyl)amino)phenyl)acetato-κO;κ2 O′,O′′)-(μ2-1,4-di(pyridin-4-yl)benzene-κ2 N:N′)zinc(II)], C44H32N4ZnCl4O4
Song, Wei; Xu, Xue-Li; Yang, Yan-Ju; Li, Shi-Hui; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 399–401; doi:10.1515/ncrs-2017-0301

data_8106164
_publ_section_title
;
 Synthesis and crystal structure of
 catena-poly[bis(2-(2-((2,6-dichlorophenyl)amino)phenyl)acetato-\kO;\k2
 O&#x2032;,O&#x2032;&#x2032;)-(\m2-1,4-di(pyridin-4-yl)benzene-\k2
 N:N&#x2032;)zinc(II)], C44H32N4ZnCl4O4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              399
_journal_page_last               401
_journal_paper_doi               10.1515/ncrs-2017-0301
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C44 H32 Cl4 N4 O4 Zn'
_chemical_formula_sum            'C44 H32 Cl4 N4 O4 Zn'
_chemical_formula_weight         887.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                82.930(3)
_cell_angle_beta                 89.667(2)
_cell_angle_gamma                88.034(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3158(2)
_cell_length_b                   13.6944(5)
_cell_length_c                   20.4081(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2027.85(11)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13919
_diffrn_reflns_theta_full        73.69
_diffrn_reflns_theta_max         73.69
_diffrn_reflns_theta_min         3.69
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.662
_exptl_absorpt_correction_T_max  0.4270
_exptl_absorpt_correction_T_min  0.3019
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+0.9932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                7446
_reflns_number_total             7939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0301_suppl.cif
_cod_data_source_block           a
_cod_database_code               8106164
_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.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38),
 C40(H40), C41(H41), C43(H43), C44(H44)
;
_olex2_submission_special_instructions 'No special instructions were received'