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_4501903
_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         'C22 H18 N3 O5 Zn'
_chemical_formula_sum            'C22 H18 N3 O5 Zn'
_chemical_formula_weight         469.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.94(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.72(2)
_cell_length_b                   12.388(8)
_cell_length_c                   16.563(13)
_cell_measurement_reflns_used    3505
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.0
_cell_volume                     3909(6)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.981
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15455
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3505
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.0708
_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^)+(0.1001P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                1837
_reflns_number_total             3505
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg100688z_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        3910(6)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4501903