Syntheses, Structures, and Photoluminescence of Zinc(II) Coordination Polymers Based on Carboxylates and Flexible Bis-[(pyridyl)-benzimidazole] Ligands
Liu, Hai-Yan; Wu, Hua; Ma, Jian-Fang; Liu, Ying-Ying; Liu, Bo; Yang, Jin; Crystal Growth & Design 10 (2010) 4795–; doi:10.1021/cg100688z

data_4501908
_publ_section_title
;
 Syntheses, Structures, and Photoluminescence of Zinc(II) Coordination
 Polymers Based on Carboxylates and Flexible Bis-[(pyridyl)-benzimidazole]
 Ligands
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4795
_journal_paper_doi               10.1021/cg100688z
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C52 H50 N6 O10 Zn2'
_chemical_formula_sum            'C52 H50 N6 O10 Zn2'
_chemical_formula_weight         1049.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.783(5)
_cell_angle_beta                 95.133(5)
_cell_angle_gamma                96.859(5)
_cell_formula_units_Z            1
_cell_length_a                   10.156(5)
_cell_length_b                   10.933(5)
_cell_length_c                   12.072(5)
_cell_measurement_reflns_used    5714
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      1.8
_cell_volume                     1255.9(10)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.1169
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9709
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5714
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0634P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                3180
_reflns_number_total             5714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100688z_si_002.cif
_cod_data_source_block           6
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4501908