Hexacyanidometalate molecular chemistry: di-, tri-, tetra-, penta- (cis/trans) and hepta-nuclear chromium‒copper and cobalt‒copper complexes
Hernandez-Molina, Maria; Long, Jérôme; Chamoreau, Lise-Marie; Cantin, Jean-Louis; von Bardeleben, Jürgen; Marvaud, Valérie; New Journal of Chemistry 33 (2009) 1301–; doi:10.1039/b902889g

data_7051704
_publ_section_title
;
 Hexacyanidometalate molecular chemistry: di-, tri-, tetra-, penta-
 (cis/trans) and hepta-nuclear chromium--copper and cobalt--copper
 complexes
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1301
_journal_paper_doi               10.1039/b902889g
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety
'(C52 H120 Co2 Cu5 N32)4+, 4 (Cl O4)-,4 (H2 O)'
_chemical_formula_sum            'C52 H128 Cl4 Co2 Cu5 N32 O20'
_chemical_formula_weight         2099.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 97.020(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.223(6)
_cell_length_b                   12.263(2)
_cell_length_c                   28.284(4)
_cell_measurement_reflns_used    241
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      3.5
_cell_volume                     9371(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            69094
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.647
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4364
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.724
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.00037(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         13591
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0644
_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^)+(0.1057P)^2^+32.6718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.2039
_reflns_number_gt                8493
_reflns_number_total             13591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902889g.txt
_cod_data_source_block           jl777c1
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               7051704