Synthesis, Structure, and Properties of a Tetrametallic Ferrocenecarboxylato-Bridged Copper(II) Complex
Ramon Costa; Concepción López; Elies Molins; Enric Espinosa; Inorganic Chemistry 37 (1998) 5686–5689; doi:10.1021/ic980409d

data_4323096
_publ_section_title
;
 Synthesis, Structure, and Properties of a Tetrametallic
 Ferrocenecarboxylato-Bridged Copper(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5686
_journal_page_last               5689
_journal_paper_doi               10.1021/ic980409d
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C17 H26 Cl Cu Fe N3 O6'
_chemical_formula_weight         523.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 93.170(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   9.920(2)
_cell_length_b                   12.925(2)
_cell_length_c                   15.768(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2018.6(6)
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6280
_diffrn_reflns_theta_max         30.38
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.945
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_F_000             1076
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.932
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         6087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_obs          0.0575
_refine_ls_shift/esd_max         0.115
_refine_ls_shift/esd_mean        0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1610
_refine_ls_wR_factor_obs         0.1377
_reflns_number_observed          3324
_reflns_number_total             6087
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980409d_1.cif
_cod_data_source_block           amp5a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+0.0000P] 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^)+(0.0958P)^2^+0.0000P] 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               4323096