Multi-functional d10 metal–organic materials based on bis-pyrazole/pyridine ligands supported by a 2,6-di(3-pyrazolyl)pyridine with different spanning flexible dicarboxylate ligands: synthesis, structure, photoluminescent and catalytic properties
Zhang, Xiaoxi; Xing, Na; Bai, Fengying; Wan, Lijuan; Shan, Hui; Hou, Yanan; Xing, Yongheng; Shi, Zhan; CrystEngComm 15 (2013) 9135–; doi:10.1039/c3ce41213j

data_7211098
_publ_section_title
;
 Multi-functional d10 metal--organic materials based on
 bis-pyrazole/pyridine ligands supported by a 2,6-di(3-pyrazolyl)pyridine
 with different spanning flexible dicarboxylate ligands: synthesis,
 structure, photoluminescent and catalytic properties
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              9135
_journal_paper_doi               10.1039/c3ce41213j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C49 H38 N10 O3.5 Zn2'
_chemical_formula_weight         953.67
_space_group_IT_number           2
_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                72.965(5)
_cell_angle_beta                 84.833(6)
_cell_angle_gamma                81.685(5)
_cell_formula_units_Z            2
_cell_length_a                   11.358(4)
_cell_length_b                   15.040(6)
_cell_length_c                   15.209(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2454.8(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10266
_diffrn_reflns_theta_full        23.08
_diffrn_reflns_theta_max         23.08
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.028
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.121
_refine_diff_density_max         1.614
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         6738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0810
_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^)+(0.1634P)^2^+6.1467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2475
_refine_ls_wR_factor_ref         0.2774
_reflns_number_gt                4479
_reflns_number_total             6738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41213j.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C49 H38 N10 O3.50 Zn2'
_cod_database_code               7211098