Synthesis, structure and magnetic properties of a new one-dimensional copper(II) complex with [Cr(CN)6]3−. Comparison with the [Fe(CN)6]3− analogue
El Fallah, M. Salah; Ribas, Joan; Solans, Xavier; Font-Bardia, Mercé; Journal of the Chemical Society, Dalton Transactions  (2001) 247–; doi:10.1039/b008314n

data_7702484
_publ_section_title
;
 Synthesis, structure and magnetic properties of a new one-dimensional
 copper(II) complex with [Cr(CN)6]3&#x2212;. Comparison with the
 [Fe(CN)6]3&#x2212; analogue
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              247
_journal_paper_doi               10.1039/b008314n
_journal_year                    2001
_chemical_formula_sum            'C38 H80 Cl Cr Cu2 N14 O8'
_chemical_formula_weight         1075.68
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 92.7510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6760(10)
_cell_length_b                   15.4830(10)
_cell_length_c                   15.8860(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2622.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.753
_diffrn_measured_fraction_theta_max 0.753
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_sigmaI/netI    0.1034
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19097
_diffrn_reflns_theta_max         31.62
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.157
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1138
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.073
_refine_ls_extinction_expression Fc
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         6861
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.1740
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0816P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                6861
_reflns_number_total             7078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008314n.txt
_cod_data_source_block           compoud_1_(Cu-Cr)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0816P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0816P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7702484