Tetraaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II) sulfate dihydrate
Zhang, Yuan-Yuan; Jin, Qiong-Hua; Yang, Wei; Zhang, Cun-Lin; Acta Crystallographica Section E 66 (2010) m970–; doi:10.1107/S1600536810028175

data_2226936
_publ_section_title
;
 Tetraaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)
 sulfate dihydrate
;
_journal_coeditor_code           HY2328
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m970
_journal_paper_doi               10.1107/S1600536810028175
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C12 H8 N2) (H2 O)4] S O4, 2H2 O'
_chemical_formula_moiety         'C12 H16 Cd N2 O4 2+, O4 S 2-, 2(H2 O)'
_chemical_formula_sum            'C12 H20 Cd N2 O10 S'
_chemical_formula_weight         496.78
_chemical_name_systematic
;
Tetraaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II) sulfate
dihydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.8398(9)
_cell_length_b                   18.6996(19)
_cell_length_c                   22.349(2)
_cell_measurement_reflns_used    8439
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.108
_cell_measurement_theta_min      2.178
_cell_volume                     3694.3(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w 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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17188
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000.0
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.458
_refine_ls_extinction_coef       0.00446(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0047P)^2^+7.3452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                2789
_reflns_number_total             3266
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2328.cif
_cod_data_source_block           I
_cod_database_code               2226936
_cod_database_fobs_code          2226936