Di-μ-succinato-κ^4^<i>O</i>:<i>O</i>'-bis[diaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)] dihydrate
Qing-Wei Wang; Xiu-Mei Li; Guang-Gang Gao; Lin-Fang Shi; Acta Crystallographica Section E 62 (2006) m3483–m3485; doi:10.1107/S1600536806049245

data_2211546
_publ_section_title
;Di-\m-succinato-\k^4^<i>O</i>:<i>O</i>'-bis[diaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]
 dihydrate
;
_journal_coeditor_code           NG2154
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3483
_journal_page_last               m3485
_journal_paper_doi               10.1107/S1600536806049245
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd2 (C4 H4 O4)2 (C12 H8 N2)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C32 H32 Cd2 N4 O12, 2(H2 O)'
_chemical_formula_sum            'C32 H36 Cd2 N4 O14'
_chemical_formula_weight         925.45
_chemical_name_systematic
;
Di-\m-succinato-\k^4^O:O'-bis[diaqua(1,10-phenanthroline-
\k^2^N,N')cadmium(II)] dihydrate
;
_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                95.13(3)
_cell_angle_beta                 104.18(3)
_cell_angle_gamma                104.86(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1775(16)
_cell_length_b                   8.4059(17)
_cell_length_c                   13.064(3)
_cell_measurement_reflns_used    3345
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.80
_cell_volume                     830.4(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_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      292(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker APEX 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  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5179
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SAINT; Bruker, 1998)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.914
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.2504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                3585
_reflns_number_total             3670
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2154.cif
_cod_data_source_block           I
_cod_database_code               2211546
_cod_database_fobs_code          2211546