Triaqua[(4-nitrophenylsulfonyl)acetato-κ<i>O</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) (4-nitrophenylsulfonyl)acetate monohydrate
Hou, Yan-Jun; Yu, Ying-Hui; Sun, Zhi-Zhong; Li, Bai-Yan; Hou, Guang-Feng; Acta Crystallographica Section E 63 (2007) m1884–m1884; doi:10.1107/S160053680702819X

data_2214351
_publ_section_title
;Triaqua[(4-nitrophenylsulfonyl)acetato-\k<i>O</i>](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 (4-nitrophenylsulfonyl)acetate monohydrate
;
_journal_coeditor_code           NG2278
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1884
_journal_page_last               m1884
_journal_paper_doi               10.1107/S160053680702819X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co (C8 H6 N O6 S) (C12 H8 N2) (H2 O)3] (C8 H6 N O6 S) , H2 O'
_chemical_formula_moiety         'C20 H20 Co N3 O9 S1 + , C8 H6 N O6 S - , H2 O'
_chemical_formula_sum            'C28 H28 Co N4 O16 S2'
_chemical_formula_weight         799.59
_chemical_name_systematic
;
3-[2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl] 5-methyl
2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.76(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5710(12)
_cell_length_b                   15.750(4)
_cell_length_c                   27.403(5)
_cell_measurement_reflns_used    24616
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.05
_cell_measurement_theta_min      5.98
_cell_volume                     3244.9(11)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29459
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.8732
_exptl_absorpt_correction_T_min  0.8522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0427P)^2^+0.7882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                5686
_reflns_number_total             7420
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2278.cif
_cod_data_source_block           I
_cod_original_cell_volume        3244.8(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214351
_cod_database_fobs_code          2214351