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_4321890
_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            'C61 H71 Cu Fe N2 O P3'
_chemical_formula_weight         1060.50
_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                67.049(9)
_cell_angle_beta                 69.073(7)
_cell_angle_gamma                80.748(9)
_cell_formula_units_Z            2
_cell_length_a                   13.3707(9)
_cell_length_b                   13.876(2)
_cell_length_c                   15.115(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2411.2(5)
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.1122
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14646
_diffrn_reflns_theta_max         30.38
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.889
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             1118
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0000(14)
_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   0.862
_refine_ls_goodness_of_fit_obs   0.856
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         14036
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.878
_refine_ls_restrained_S_obs      0.861
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_obs          0.0840
_refine_ls_shift/esd_max         -5.287
_refine_ls_shift/esd_mean        0.099
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2089P)^2^+3.6103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3328
_refine_ls_wR_factor_obs         0.2334
_reflns_number_observed          6924
_reflns_number_total             14089
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981419h_2.cif
_cod_data_source_block           dd382
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2089P)^2^+3.6103P] 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^)+(0.2089P)^2^+3.6103P] 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        2411.2(4)
_cod_database_code               4321890