Synthesis, Structure, and Properties of 1,1‘-Diamino- and 1,1‘-Diazidoferrocene
Shafir, Alexandr; Power, Maurice P.; Whitener, Glenn D.; Arnold, John; Organometallics 19 (2000) 3978–; doi:10.1021/om0004085

data_4077536
_publ_contact_author
;
        John Arnold
 Dept of Chemistry, UC Berkeley, Berkeley, CA 94720-1460
;
_publ_section_title
;
 Synthesis, Structure, and Properties of 1,1&#x2018;-Diamino- and
 1,1&#x2018;-Diazidoferrocene
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              3978
_journal_paper_doi               10.1021/om0004085
_journal_volume                  19
_journal_year                    2000
_chemical_formula_moiety         'C10 H12 Fe N2'
_chemical_formula_sum            'C10 H12 Fe N2'
_chemical_formula_weight         216.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Mon Mar 20 11:45:46 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                88.130(1)
_cell_angle_beta                 77.995(1)
_cell_angle_gamma                88.089(1)
_cell_formula_units_Z            4
_cell_length_a                   7.3909(6)
_cell_length_b                   10.3570(8)
_cell_length_c                   11.6657(4)
_cell_measurement_reflns_used    3838
_cell_measurement_temperature    125.2
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      3.0
_cell_volume                     872.66(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      125.2
_diffrn_measurement_device       'SMART CCD'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4834
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       block
_exptl_crystal_F_000             448.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0331
_refine_ls_shift/esd_max         0.0010
_refine_ls_shift/esd_mean        0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0386
_reflns_number_observed          2389
_reflns_number_total             2945
_reflns_observed_criterion       'I>3.00 sigma'
_cod_data_source_file            om0004085.cif
_cod_data_source_block           ferrocene_diamine_out_of_CH2Cl2
_cod_original_cell_volume        872.66(9)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C10 H12 Fe N2 '
_cod_database_code               4077536