FcTp(<i>R</i>) (<i>R</i> = ^<i>i^</i>Pr or ^<i>t^</i>Bu): third-generation ferrocenyl scorpionates
Sirianni, Eric R.; Cummins, Daniel C.; Yap, Glenn P. A.; Theopold, Klaus H.; Acta Crystallographica Section C 72 (2016) 813–818; doi:10.1107/S205322961601202X

data_2020619
_publ_section_title
;
 FcTp(<i>R</i>) (<i>R</i> = ^<i>i^</i>Pr or ^<i>t^</i>Bu):
 third-generation ferrocenyl scorpionates
;
_journal_coeditor_code           FO3003
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              813
_journal_page_last               818
_journal_paper_doi               10.1107/S205322961601202X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co Fe (C5 H5) (C26 H37 B N6) I], 2C6 H6'
_chemical_formula_moiety         'C43 H54 B Co Fe I N6'
_chemical_formula_sum            'C43 H54 B Co Fe I N6'
_chemical_formula_weight         907.41
_chemical_name_systematic
'[Ferrocenyltris(3-<i>tert</i>-butylpyrazol-1-yl-\k<i>N</i>^2^)borato]iodidocobalt(II) benzene disolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.000(19)
_cell_angle_beta                 92.66
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.015(6)
_cell_length_b                   27.481(7)
_cell_length_c                   15.483
_cell_measurement_reflns_used    54732
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.545
_cell_measurement_theta_min      1.983
_cell_volume                     4257(3)
_computing_cell_refinement
;
APEX2 (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
APEX2 (Bruker, 2006)
;
_computing_molecular_graphics
;
APEX2 (Bruker, 2006)
;
_computing_publication_material
;
APEX2 (Bruker, 2006)
;
_computing_structure_refinement
;
APEX2 (Bruker, 2006)
;
_computing_structure_solution
;
APEX2 (Bruker, 2006)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54758
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         1.983
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(APEX2; Bruker, 2006)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       plate
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.583
_exptl_crystal_size_mid          0.554
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.819
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         9772
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+2.8748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                8431
_reflns_number_total             9772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fo3003sup1.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 2020616--2020620.cif.'
_cod_database_code               2020619
_shelx_estimated_absorpt_t_min   0.477
_shelx_estimated_absorpt_t_max   0.890
_shelx_hkl_checksum              64817
_shelx_res_checksum              42355