Zinc(II) and Cadmium(II) Complexes with Rigid 3,3′,5,5′-Tetra(1H-imidazol-1-yl)-1,1′-biphenyl and Varied Carboxylate Ligands
Luo, Li; Wang, Peng; Xu, Guan-Cheng; Liu, Qing; Chen, Kai; Lu, Yi; Zhao, Yue; Sun, Wei-Yin; Crystal Growth & Design 12 (2012) 2634–; doi:10.1021/cg300220q

data_4506085
_publ_section_title
;
 Zinc(II) and Cadmium(II) Complexes with Rigid
 3,3&#x2032;,5,5&#x2032;-Tetra(1H-imidazol-1-yl)-1,1&#x2032;-biphenyl and
 Varied Carboxylate Ligands
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2634
_journal_paper_doi               10.1021/cg300220q
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C44 H42 Cd2 N8 O8, 4(O)'
_chemical_formula_sum            'C44 H42 Cd2 N8 O12'
_chemical_formula_weight         1099.59
_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                 99.301(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.542(5)
_cell_length_b                   13.6415(15)
_cell_length_c                   15.2419(16)
_cell_measurement_reflns_used    4518
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.61
_cell_volume                     8729.1(17)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23791
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.8338
_exptl_absorpt_correction_T_min  0.8022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADBAS (Bruker,2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.687
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8490
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+51.4690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                6625
_reflns_number_total             8490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300220q_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        8729.1(16)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4506085