Aqua(4,5-dihydroxybenzene-1,3-disulfonato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N,N</i>')cadmium(II) monohydrate
Zhang, Xiangdong; Ge, Chunhua; Guan, Lei; Sun, Zhimin; Acta Crystallographica Section E 64 (2008) m396–m397; doi:10.1107/S1600536807067918

data_2217470
_publ_section_title
;Aqua(4,5-dihydroxybenzene-1,3-disulfonato-\k<i>O</i>)bis(1,10-phenanthroline-\k^2^<i>N,N</i>')cadmium(II)
 monohydrate
;
_journal_coeditor_code           CV2375
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m396
_journal_page_last               m397
_journal_paper_doi               10.1107/S1600536807067918
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C6 H4 O8 S2) (C12 H8 N2)2 (H2 O)], H2 O'
_chemical_formula_moiety         'C30 H22 Cd N4 O9 S2, H2 O'
_chemical_formula_sum            'C30 H24 Cd N4 O10 S2'
_chemical_formula_weight         777.05
_chemical_name_systematic
;
Aqua(4,5-dihydroxybenzene-1,3-disulfonato-\kO)bis(1,10-phenanthroline-
\k^2^<i>N,N</i>')cadmium(II) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 127.199(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.570(5)
_cell_length_b                   9.330(3)
_cell_length_c                   24.585(6)
_cell_measurement_reflns_used    672
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.75
_cell_measurement_theta_min      2.41
_cell_volume                     3027.5(17)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6494
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.316
_refine_diff_density_min         -2.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0670
_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^)+(0.084P)^2^+19.1074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.2233
_reflns_number_gt                3318
_reflns_number_total             5155
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2375.cif
_cod_data_source_block           I
_cod_original_cell_volume        3027.5(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217470
_cod_database_fobs_code          2217470