First Heterobimetallic Seven-Membered Macrocycle Complex with a Fe(0) →Cu(I) Donor−Acceptor Bond
Cui, Da-Jun; Li, Qing-Shan; Xu, Feng-Bo; Leng, Xue-Bing; Zhang, Zheng-Zhi; Organometallics 20 (2001) 4126–; doi:10.1021/om010382x

data_4077365
_publ_section_title
;
 First Heterobimetallic Seven-Membered Macrocycle Complex with a Fe(0)
 \\rightarrow Cu(I) Donor&#x2212;Acceptor Bond
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4126
_journal_paper_doi               10.1021/om010382x
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C52.5 H57 Cl4 Cu Fe N4 O7 P2'
_chemical_formula_weight         1179.15
_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-97
_cell_angle_alpha                84.2460(10)
_cell_angle_beta                 80.9270(10)
_cell_angle_gamma                79.4050(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8653(6)
_cell_length_b                   12.0354(6)
_cell_length_c                   20.7314(11)
_cell_measurement_reflns_used    5891
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.348
_cell_measurement_theta_min      2.305
_cell_volume                     2865.9(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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13538
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         11545
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.0226
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1061P)^2^+1.3907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                8061
_reflns_number_total             11545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010382x.cif
_cod_data_source_block
;
;
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_original_formula_sum        'C52.50 H57 Cl4 Cu Fe N4 O7 P2'
_cod_database_code               4077365