Synthesis, structure and DFT study of dinuclear iron, cobalt and nickel complexes with cyclopentadienyl-metal moieties.
Liu, Nazhen; Li, Xiaoyan; Xu, Xiaofeng; Wang, Zhiping; Sun, Hongjian; Dalton transactions (Cambridge, England : 2003) 40 (2011) 6886–6892; doi:10.1039/c0dt01386b

data_7015969
_publ_section_title
;
 Synthesis, structure and DFT study of dinuclear iron, cobalt and
 nickel complexes with cyclopentadienyl-metal moieties.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6886
_journal_page_last               6892
_journal_paper_doi               10.1039/c0dt01386b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C40 H46 Co2 P4'
_chemical_formula_sum            'C40 H46 Co2 P4'
_chemical_formula_weight         768.51
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.868(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.649(11)
_cell_length_b                   17.258(15)
_cell_length_c                   18.330(15)
_cell_measurement_reflns_used    2492
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.40
_cell_measurement_theta_min      2.23
_cell_volume                     3885(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13201
_diffrn_reflns_theta_full        21.63
_diffrn_reflns_theta_max         21.63
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.9027
_exptl_absorpt_correction_T_min  0.8590
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1105P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                2946
_reflns_number_total             4467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01386b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7015969