Molecular Structures and Magnetochemistry of Two (β-Oxooctaethylchlorinato)copper(II) Derivatives: [Cu(oxoOEC)] and [Cu(oxoOEC.)]SbCl6
Teresa J. Neal; Seong-Joo Kang; Charles E. Schulz; W. Robert Scheidt; Inorganic Chemistry 38 (1999) 4294–4302; doi:10.1021/ic9903026

data_4322468
_publ_section_title
;
 Molecular Structures and Magnetochemistry of Two
 (\b-Oxooctaethylchlorinato)copper(II) Derivatives: [Cu(oxoOEC)] and
 [Cu(oxoOEC.)]SbCl6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4294
_journal_page_last               4302
_journal_paper_doi               10.1021/ic9903026
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C36 H39 Cl6 Cu N4 O Sb'
_chemical_formula_weight         941.70
_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                93.77(3)
_cell_angle_beta                 102.168(10)
_cell_angle_gamma                74.073(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0630(10)
_cell_length_b                   14.108(2)
_cell_length_c                   11.4860(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1989.7(4)
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9276
_diffrn_reflns_theta_max         29.83
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.650
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             946
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.090
_refine_ls_goodness_of_fit_obs   1.108
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         8649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_obs          0.0412
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+3.0562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1072
_refine_ls_wR_factor_obs         0.1027
_reflns_number_observed          7710
_reflns_number_total             8649
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9903026.cif
_cod_data_source_block           sd:cumpox
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+3.0562P] 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^)+(0.0575P)^2^+3.0562P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322468