Diaquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium sulfate hexahydrate
Zhong, Kai-Long; Acta Crystallographica Section E 67 (2011) m1609–m1610; doi:10.1107/S1600536811043194

data_2232161
_publ_section_title
;
 Diaquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium sulfate
 hexahydrate
;
_journal_coeditor_code           BQ2310
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1609
_journal_page_last               m1610
_journal_paper_doi               10.1107/S1600536811043194
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C12 H8 N2)2 (H2 O)2] S O4, 6H2 O'
_chemical_formula_moiety         'C24 H20 Cd N4 O2 2+, O4 S 2-, 6(H2 O)'
_chemical_formula_sum            'C24 H32 Cd N4 O12 S'
_chemical_formula_weight         713.02
_chemical_name_systematic
;
Diaquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium sulfate
hexahydrate
;
_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                71.54(3)
_cell_angle_beta                 88.37(3)
_cell_angle_gamma                69.37(3)
_cell_formula_units_Z            2
_cell_length_a                   10.344(2)
_cell_length_b                   12.086(2)
_cell_length_c                   13.331(3)
_cell_measurement_reflns_used    7054
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      3.0306
_cell_volume                     1473.0(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14255
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB: Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6631
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0339P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                5729
_reflns_number_total             6631
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2310.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2232161
_cod_database_fobs_code          2232161