Tris[tris(ethane-1,2-diamine)cobalt(II)] bis[octacyanidomolybdate(V)] dihydrate
Chu, Chao-Xia; Zhou, Hu; Liu, Lang; Yuan, Ai-Hua; Acta Crystallographica Section E 64 (2008) m1154–m1155; doi:10.1107/S1600536808024951

data_2219431
_publ_section_title
;
 Tris[tris(ethane-1,2-diamine)cobalt(II)] bis[octacyanidomolybdate(V)]
 dihydrate
;
_journal_coeditor_code           SI2095
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1154
_journal_page_last               m1155
_journal_paper_doi               10.1107/S1600536808024951
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C2 H8 N2)3]3 [Mo (C N)8]2, 2H2 O'
_chemical_formula_moiety
'3(C6 H24 Co N6 2+), 2(C8 Mo N8 3-), 2(H2 O1)'
_chemical_formula_sum            'C34 H76 Co3 Mo2 N34 O2'
_chemical_formula_weight         1361.96
_chemical_name_systematic
;Tris[tris(ethane-1,2-diamine)cobalt(II)] bis[octacyanidomolybdate(V)]
 dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.1380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2113(3)
_cell_length_b                   30.5439(8)
_cell_length_c                   11.4022(3)
_cell_measurement_reflns_used    7571
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.11
_cell_volume                     3199.64(16)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27139
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  0.8130
_exptl_absorpt_correction_T_min  0.7535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1398
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6276
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0504P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                4952
_reflns_number_total             6276
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2095.cif
_cod_data_source_block           I
_cod_original_cell_volume        3199.63(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219431
_cod_database_fobs_code          2219431