<i>cis</i>-Diaquabis[dimethyl (phenylsulfonylimino)phosphonato]cobalt(II)
Trush, Elizaveta A.; Trush, Victor A.; Sliva, Tetyana Yu.; Konovalova, Irina S.; Amirkhanov, Volodymyr M.; Acta Crystallographica Section E 67 (2011) m369–m370; doi:10.1107/S1600536811006027

data_2229355
_publ_section_title
;
 <i>cis</i>-Diaquabis[dimethyl
 (phenylsulfonylimino)phosphonato]cobalt(II)
;
_journal_coeditor_code           DN2630
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m369
_journal_page_last               m370
_journal_paper_doi               10.1107/S1600536811006027
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C8 H11 N O5 P S)2 (H2 O)2]'
_chemical_formula_moiety         'C16 H26 Co N2 O12 P2 S2'
_chemical_formula_sum            'C16 H26 Co N2 O12 P2 S2'
_chemical_formula_weight         623.38
_chemical_name_systematic
;
<i>cis</i>-Diaquabis[dimethyl (phenylsulfonylimino)phosphonato]cobalt(II)
;
_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                91.600(10)
_cell_angle_beta                 110.590(10)
_cell_angle_gamma                92.840(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8750(10)
_cell_length_b                   10.2070(10)
_cell_length_c                   13.345(2)
_cell_measurement_reflns_used    4537
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      34.7705
_cell_measurement_theta_min      2.9605
_cell_volume                     1256.1(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9231
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.04
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.9033
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5612
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                4025
_reflns_number_total             5612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2630.cif
_cod_data_source_block           I
_cod_original_cell_volume        1256.2(3)
_cod_database_code               2229355
_cod_database_fobs_code          2229355