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_2020620
_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) (C23 H31 B N6) I]'
_chemical_formula_moiety         'C28 H36 B Co Fe I N6'
_chemical_formula_sum            'C28 H36 B Co Fe I N6'
_chemical_formula_weight         709.12
_chemical_name_systematic
'[Ferrocenyltris(3-isopropylpyrazol-1-yl-\k<i>N</i>^2^)borato]iodidocobalt(II)'
_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'
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_cell_length_c                   14.7531(9)
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_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
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_min       -19
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_exptl_absorpt_correction_T_max  0.7456
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(APEX2; Bruker, 2006)
;
_exptl_crystal_colour            green
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.659
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         6875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                5452
_reflns_number_total             6875
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2020616--2020620.cif.'
_cod_database_code               2020620
_cod_database_fobs_code          2020620
_shelx_estimated_absorpt_t_min   0.525
_shelx_estimated_absorpt_t_max   0.796
_shelx_hkl_checksum              21838
_shelx_res_checksum              87285
_shelxl_version_number           .2013