Crystal structure of diaqua[1,2-di(pyridin-4-yl)ethene]-bis[2,2'-oxydibenzoato]dicadmium(II), Cd2(H2O)2(C12H10N2)(C14H8O5)2
Chong-Zhen Mei; Hai-Hua Li; Kai-Hui Li; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 519–; doi:

data_8102768
_publ_section_title
;
 Crystal structure of
 diaqua[1,2-di(pyridin-4-yl)ethene]-bis[2,2'-oxydibenzoato]dicadmium(II),
 Cd2(H2O)2(C12H10N2)(C14H8O5)2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              519
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C20 H15 Cd N O6'
_chemical_formula_sum            'C20 H15 Cd N O6'
_chemical_formula_weight         477.73
_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                87.707(2)
_cell_angle_beta                 73.272(2)
_cell_angle_gamma                69.644(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4246(12)
_cell_length_b                   9.7442(12)
_cell_length_c                   10.8537(13)
_cell_measurement_reflns_used    4969
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.23
_cell_volume                     892.95(19)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2009)[6]'
_computing_data_reduction        'SAINT (Bruker, 2009)[6]'
_computing_molecular_graphics    'SHELXTL (Bruker, 2009)[6]'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)[7]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)[7]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Smart APEX II 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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4474
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.8141
_exptl_absorpt_correction_T_min  0.7687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.3685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                3013
_reflns_number_total             3068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3065.cff
_cod_data_source_block           wan16m
_cod_database_code               8102768