Bis[tris(phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II)] undecatungsto(VI)vanado(V)phosphate dihydrate
Hajsalem, Assia; Aoun, Sameh; Planchat, Aurelien; Rzaigui, Mohamed; Toumi, Samah Akriche; Acta Crystallographica Section E 70 (2014) m125–m126; doi:10.1107/S160053681400484X

data_2239237
_publ_section_title
;
 Bis[tris(phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)]
 undecatungsto(VI)vanado(V)phosphate dihydrate
;
_journal_coeditor_code           HB7203
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m125
_journal_page_last               m126
_journal_paper_doi               10.1107/S160053681400484X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co (C12 H8 N2)3] [P V W11 O40], 2H2 O'
_chemical_formula_moiety
'2(C36 H24 N6 Co 2+), P V W11 O40 4-, 2(H2 O)'
_chemical_formula_sum            'C72 H52 Co2 N12 O42 P V W11'
_chemical_formula_weight         3979.38
_chemical_name_systematic
;
Bis[tris(phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)]
undecatungsto(VI)vanado(V)phosphate dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 100.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.487(2)
_cell_length_b                   18.049(3)
_cell_length_c                   25.216(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     8728(2)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Putz,
2005)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            62427
_diffrn_reflns_theta_full        28.80
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         6.42
_diffrn_standards_decay_%        -1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    15.017
_exptl_absorpt_correction_T_max  0.4209
_exptl_absorpt_correction_T_min  0.2015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    3.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             7240
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.391
_refine_diff_density_min         -1.505
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         11235
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0536
_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^)+250.0304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                8172
_reflns_number_total             11235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7203sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        8728.4(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2239237
_cod_database_fobs_code          2239237