Bis(μ-salicylato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>')bis[(imidazole-κ<i>N</i>^3^)(salicylato-κ^2^<i>O</i>,<i>O</i>')cadmium(II)]
Huo, Li-Hua; Gao, Shan; Gu, Chang-Sheng; Lu, Zhen-Zhong; Zhao, Hui; Zhao, Jing-Gui; Acta Crystallographica Section E 60 (2004) m596–m598; doi:10.1107/S1600536804008700

data_2203687
_publ_section_title
Bis(\m-salicylato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>')bis[(imidazole-\k<i>N</i>^3^)(salicylato-\k^2^<i>O</i>,<i>O</i>')cadmium(II)]
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m596
_journal_page_last               m598
_journal_paper_doi               10.1107/S1600536804008700
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cd2 (C7 H5 O3)4 (C3 H4 N2)4]'
_chemical_formula_moiety         'C40 H36 Cd2 N8 O12'
_chemical_formula_sum            'C40 H36 Cd2 N8 O12'
_chemical_formula_weight         1045.57
_chemical_name_common
;
Bis[(\m~2~-salicylato-O,O,O')(salicylato-O,O')] tetraimidazole-dicadmium
;
_chemical_name_systematic
;
Bis(\m-salicylato-\k^3^O,O':O')bis[(imidazole-\kN^3^)(salicylato-
\k^2^O,O')cadmium(II)]
;
_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
_cell_angle_alpha                79.21(3)
_cell_angle_beta                 86.28(3)
_cell_angle_gamma                69.76(3)
_cell_formula_units_Z            1
_cell_length_a                   9.339(2)
_cell_length_b                   9.793(2)
_cell_length_c                   12.251(3)
_cell_measurement_reflns_used    9315
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1032.7(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_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  0.016
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9420
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.10
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.026
_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^)+(0.0349P)^2^+0.2931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.060
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                4211
_reflns_number_total             4661
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6193.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2203687
_cod_database_fobs_code          2203687