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_4077537
_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 H8 Fe N6 '
_chemical_formula_sum            'C10 H8 Fe N6'
_chemical_formula_weight         268.06
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             'Fri May 19 13:38:10 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90.000(1)
_cell_angle_beta                 90.000(1)
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            16
_cell_length_a                   9.0587(2)
_cell_length_b                   9.0587(2)
_cell_length_c                   50.2953(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    161.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     4127.23(14)
_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      161.2
_diffrn_measurement_device       SMART
_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           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            20216
_diffrn_reflns_theta_max         26.24
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            golden-yellow
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       flakes
_exptl_crystal_F_000             2176.00
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.43
_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
_refine_ls_number_parameters     307
_refine_ls_number_reflns         1800
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0354
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0450
_reflns_number_observed          1800
_reflns_number_total             4383
_reflns_observed_criterion       'I > 3.00 sigma'
_cod_data_source_file            om0004085.cif
_cod_data_source_block           alex's_ferrocene_diazide
_cod_original_cell_volume        4127.2(1)
_cod_original_sg_symbol_H-M      'P b c a    '
_cod_original_formula_sum        'C10 H8 Fe N6 '
_cod_database_code               4077537