Diamond-Shaped Heterometallic Complexes of Iron(II) and Copper(I) Bridged by Cyanide Groups
Donald J. Darensbourg; Way-Zen Lee; M. Jason Adams; David L. Larkins; Joseph H. Reibenspies; Inorganic Chemistry 38 (1999) 1378–1379; doi:10.1021/ic981419h

data_4321889
_publ_section_title
;
 Diamond-Shaped Heterometallic Complexes of Iron(II) and Copper(I) Bridged
 by Cyanide Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1378
_journal_page_last               1379
_journal_paper_doi               10.1021/ic981419h
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C27 H40 Cl2 Cu Fe N2 O P'
_chemical_formula_weight         629.87
_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
_cell_angle_alpha                84.06(7)
_cell_angle_beta                 82.86(6)
_cell_angle_gamma                75.56(8)
_cell_formula_units_Z            2
_cell_length_a                   9.615(8)
_cell_length_b                   10.700(11)
_cell_length_c                   14.918(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1471(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5521
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.475
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             656
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0000(5)
_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_all   1.015
_refine_ls_goodness_of_fit_obs   1.035
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.326
_refine_ls_restrained_S_obs      1.035
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_obs          0.0384
_refine_ls_shift/esd_max         -2.201
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+1.8563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1311
_refine_ls_wR_factor_obs         0.0934
_reflns_number_observed          4363
_reflns_number_total             5181
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981419h_1.cif
_cod_data_source_block           dd388
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+1.8563P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+1.8563P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1470.6(22)
_cod_database_code               4321889