Crystal structure of poly-[bis(μ 3-5-hydroxyisophtalato-κ3 O:O′:O′′)(μ 2-1,4-bis(2-ethylbenzimidazol-1-ylmethyl)benzene-κ2 N:N′)dizinc(II)], C40H30N4O5Zn2
Xu, Chunying; Lou, Xinhua; Wang, Shimin; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 937–938; doi:10.1515/ncrs-2016-0013

data_8107055
_publ_section_title
;
 Crystal structure of poly-[bis(\m 3-5-hydroxyisophtalato-\k3
 O:O&#x2032;:O&#x2032;&#x2032;)(\m
 2-1,4-bis(2-ethylbenzimidazol-1-ylmethyl)benzene-\k2
 N:N&#x2032;)dizinc(II)], C40H30N4O5Zn2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              937
_journal_page_last               938
_journal_paper_doi               10.1515/ncrs-2016-0013
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C20 H15 N2 O5 Zn'
_chemical_formula_sum            'C20 H15 N2 O5 Zn'
_chemical_formula_weight         428.73
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                72.76(3)
_cell_angle_beta                 77.78(3)
_cell_angle_gamma                70.13(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5232(17)
_cell_length_b                   9.947(2)
_cell_length_c                   11.555(2)
_cell_measurement_reflns_used    4796
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1292
_cell_measurement_theta_min      1.8597
_cell_volume                     873.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5750
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.7689
_exptl_absorpt_correction_T_min  0.6070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0372P)^2^+0.7849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                2724
_reflns_number_total             3014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0013_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        873.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8107055