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_7051705
_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         'C14 H24 Co Cu N10, C24 H20 P, 7(H2 O)'
_chemical_formula_sum            'C38 H58 Co Cu N10 O7 P'
_chemical_formula_weight         920.38
_chemical_name_systematic
;
?
;
_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                73.261(12)
_cell_angle_beta                 81.953(8)
_cell_angle_gamma                85.288(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1341(8)
_cell_length_b                   12.7726(13)
_cell_length_c                   18.652(2)
_cell_measurement_reflns_used    124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.4
_cell_measurement_theta_min      4.2
_cell_volume                     2287.0(4)
_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    'SIR-92 (Giacovazzo, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.786
_diffrn_measured_fraction_theta_max 0.786
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.1226
_diffrn_reflns_av_sigmaI/netI    0.1270
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22253
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         10479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+7.1480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                6081
_reflns_number_total             10479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902889g.txt
_cod_data_source_block           val100
_cod_database_code               7051705