Cadmium(ii) and zinc(ii) complexes with rigid 1-(1H-imidazol-4-yl)-3-(4H-tetrazol-5-yl)benzene and varied carboxylate ligands
Chen, Shui-Sheng; Qiao, Rui; Sheng, Liang-Quan; Zhao, Yue; Yang, Song; Chen, Ming-Ming; Liu, Zhao-Di; Wang, Dei-Hai; CrystEngComm 15 (2013) 5713–; doi:10.1039/c3ce40150b

data_7209858
_publ_section_title
;
 Cadmium(ii) and zinc(ii) complexes with rigid
 1-(1H-imidazol-4-yl)-3-(4H-tetrazol-5-yl)benzene and varied carboxylate
 ligands
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5713
_journal_paper_doi               10.1039/c3ce40150b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C15 H9 Cd N6 O5, 2(O)'
_chemical_formula_sum            'C15 H9 Cd N6 O7'
_chemical_formula_weight         497.69
_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                68.2540(10)
_cell_angle_beta                 84.7600(10)
_cell_angle_gamma                76.6420(10)
_cell_formula_units_Z            2
_cell_length_a                   7.6227(4)
_cell_length_b                   10.5639(5)
_cell_length_c                   12.0613(6)
_cell_measurement_reflns_used    6818
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.659
_cell_measurement_theta_min      3.09
_cell_volume                     877.70(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart Apex CCD '
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       9
_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            11113
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.8596
_exptl_absorpt_correction_T_min  0.7542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0911P)^2^+0.2548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                3766
_reflns_number_total             4052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40150b.txt
_cod_data_source_block           4
_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               7209858