Bis[aquachlorobis(1,10-phenanthroline)cadmium(II)] benzene-1,4-dioxydiacetate sesquihydrate
Yong-Cai Qiu; Chen-Long Chen; Rong-Hua Zeng; Yue-Peng Cai; Hong Deng; Acta Crystallographica Section E 62 (2006) m1979–m1981; doi:10.1107/S1600536806028339

data_2209899
_publ_section_title
;
 Bis[aquachlorobis(1,10-phenanthroline)cadmium(II)]
 benzene-1,4-dioxydiacetate sesquihydrate
;
_journal_coeditor_code           IS2059
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1979
_journal_page_last               m1981
_journal_paper_doi               10.1107/S1600536806028339
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cd Cl (C12 H8 N2)2 (H2 O)]2 (C10 H8 O6), 1.5H2 O'
_chemical_formula_moiety
'2C24 H18 Cd1 Cl1 N4 O1 +, C10 H8 O6 2-, 1.5H2 O'
_chemical_formula_sum            'C58 H49 Cd2 Cl2 N8 O9.5'
_chemical_formula_weight         1303.76
_chemical_name_systematic
;
Bis[aquachlorobis(1,10-phenanthroline)cadmium(II)] benzene-1,4-dioxydiacetate
sesquihydrate
;
_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                62.2970(10)
_cell_angle_beta                 84.1310(10)
_cell_angle_gamma                72.5970(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1053(2)
_cell_length_b                   12.1099(2)
_cell_length_c                   12.9095(3)
_cell_measurement_reflns_used    10299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      1.78
_cell_volume                     1333.41(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18805
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         1.78
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             657
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.572
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6461
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.4242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                5895
_reflns_number_total             6461
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2059.cif
_cod_data_source_block           I
_cod_database_code               2209899
_cod_database_fobs_code          2209899