Aquabis(1,10-phenanthroline)(3-sulfonatobenzoato)cadmium(II) tetrahydrate
Chen, Jian-Mei; Zhu, Long-Guan; Cai, Guo-Qiang; Acta Crystallographica Section E 61 (2005) m2324–m2326; doi:10.1107/S1600536805033106

data_2207302
_publ_section_title
;
 Aquabis(1,10-phenanthroline)(3-sulfonatobenzoato)cadmium(II)
 tetrahydrate
;
_journal_coeditor_code           LH6525
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2324
_journal_page_last               m2326
_journal_paper_doi               10.1107/S1600536805033106
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (C7 H4 O5 S) (C12 H8 N2)2 (H2 O)], 4H2 O'
_chemical_formula_moiety         'C31 H22 Cd N4 O6 S, 4H2 O'
_chemical_formula_sum            'C31 H30 Cd N4 O10 S'
_chemical_formula_weight         763.05
_chemical_name_systematic
;
Aquabis(1,10-phenanthroline)(3-sulfonatobenzoato)cadmium(II) tetrahydrate
;
_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                77.9250(10)
_cell_angle_beta                 74.8870(10)
_cell_angle_gamma                79.3700(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0335(10)
_cell_length_b                   11.8829(12)
_cell_length_c                   14.3960(15)
_cell_measurement_reflns_used    4655
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.29
_cell_volume                     1604.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX 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  0.028
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11638
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.9684
_exptl_absorpt_correction_T_min  0.8296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.697
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         5583
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.9145P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.087
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                4992
_reflns_number_total             5583
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6525.cif
_cod_data_source_block           I
_cod_database_code               2207302