Isomorphism and phase transition in~triferrocenylboroxine and triferrocenylborazine
Bats, Jan W.; Ma, Kuangbiao; Wagner, Matthias; Acta Crystallographica Section C 58 (2002) m129–m132; doi:10.1107/S0108270101019679

data_2012473
_publ_section_title
;
 Isomorphism and phase transition in~triferrocenylboroxine and
 triferrocenylborazine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m129
_journal_page_last               m132
_journal_paper_doi               10.1107/S0108270101019679
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C30 H30 B3 Fe3 N3'
_chemical_formula_sum            'C30 H30 B3 Fe3 N3'
_chemical_formula_weight         632.55
_chemical_name_systematic
;
triferrocenylborazine
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.895(3)
_cell_length_b                   14.792(3)
_cell_length_c                   10.4806(18)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     2774.2(9)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full .944
_diffrn_measured_fraction_theta_max .944
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0948
_diffrn_reflns_av_sigmaI/netI    .0605
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15621
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  600
_diffrn_standards_number         151
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  .8854
_exptl_absorpt_correction_T_min  .3893
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL, Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .08
_refine_diff_density_max         .400
_refine_diff_density_min         -.435
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    'H atom parameters constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3164
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          .1097
_refine_ls_R_factor_gt           .0516
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.03P)^2^+3.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0919
_refine_ls_wR_factor_ref         .1113
_reflns_number_gt                1953
_reflns_number_total             3164
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1093.cif
_cod_data_source_block           IIRT
_cod_original_cell_volume        2774.3(9)
_cod_original_sg_symbol_H-M      'C mc21'
_cod_database_code               2012473
_cod_database_fobs_code          2012473