Hydrothermal syntheses, crystal structure and luminescent properties of four zinc(II) coordination polymers based on tipodal imidazole
Feng Guo; Inorganica Chimica Acta 399 (2013) 79–84; doi:

data_1516857
_publ_section_title
;
 Hydrothermal syntheses, crystal structure and luminescent properties of
 four zinc(II) coordination polymers based on tipodal imidazole
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              79
_journal_page_last               84
_journal_volume                  399
_journal_year                    2013
_chemical_formula_sum            'C30 H24 Cl2 N12 Zn'
_chemical_formula_weight         688.88
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            2
_cell_length_a                   11.472(3)
_cell_length_b                   11.472(3)
_cell_length_c                   15.217(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1734.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7547
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.8404
_exptl_absorpt_correction_T_min  0.7739
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1305
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0400P)^2^+5.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                1053
_reflns_number_total             1305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-399-79-84-2.CIF
_cod_data_source_block           x
_cod_original_cell_volume        1734.4(12)
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               1516857