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_7211097
_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            'C51 H42 N10 O6 Zn2'
_chemical_formula_weight         1021.73
_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                77.404(2)
_cell_angle_beta                 79.051(2)
_cell_angle_gamma                89.147(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9728(19)
_cell_length_b                   12.610(2)
_cell_length_c                   16.807(3)
_cell_measurement_reflns_used    3788
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.47
_cell_volume                     2227.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11203
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.679
_exptl_crystal_size_mid          0.392
_exptl_crystal_size_min          0.193
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         7713
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                5858
_reflns_number_total             7713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41213j.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7211097