Syntheses, Structures, and Electronic Interactions of Dicyanamide/Tricyanomethanide-Bridged Binuclear Organometallic Complexes
Li-Yi Zhang; Lin-Xi Shi; Zhong-Ning Chen; Inorganic Chemistry 42 (2003) 633–640; doi:10.1021/ic025879t

data_4312955
_publ_contact_author
;
Zhong-Ning Chen
Fujian Institute of Research on the Structure of Matter, 
Chinese Academy of Sciences, Fuzhou, Fujian 350002, China.
;
_publ_contact_author_email       '  czn@ms.fjirsm.ac.cn '
_publ_section_title
;
 Syntheses, Structures, and Electronic Interactions of
 Dicyanamide/Tricyanomethanide-Bridged Binuclear Organometallic Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              633
_journal_page_last               640
_journal_paper_doi               10.1021/ic025879t
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C35 H29 Fe N3 P2'
_chemical_formula_weight         609.40
_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                82.7800(10)
_cell_angle_beta                 84.37
_cell_angle_gamma                71.6710(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5641(2)
_cell_length_b                   11.80080(10)
_cell_length_c                   14.2658(3)
_cell_measurement_reflns_used    3440
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      1.44
_cell_volume                     1513.35(5)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7657
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .6089
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .31
_exptl_crystal_size_min          .18
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+3.9870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                3887
_reflns_number_total             5196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025879t-6_s1_4.cif
_cod_data_source_block           4(Compound7)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1513.36(5)
_cod_database_code               4312955