Three new types of transition metal carboranylamidinate complexes.
Rädisch, Tim; Harmgarth, Nicole; Liebing, Phil; Beltrán-Leiva, Maria J; Páez-Hernández, Dayán; Arratia-Pérez, Ramiro; Engelhardt, Felix; Hilfert, Liane; Oehler, Florian; Busse, Sabine; Edelmann, Frank T.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6666–6671; doi:10.1039/c8dt01064a

data_7046033
_publ_section_title
;
 Three new types of transition metal carboranylamidinate complexes.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6666
_journal_page_last               6671
_journal_paper_doi               10.1039/c8dt01064a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C9 H25 B10 Cl2 Fe N2, C12 H30 Li O6'
_chemical_formula_sum            'C21 H55 B10 Cl2 Fe Li N2 O6'
_chemical_formula_weight         673.46
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-09-13 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.13(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   15.457(4)
_cell_length_c                   18.237(5)
_cell_measurement_reflns_used    27045
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.194
_cell_measurement_theta_min      2.340
_cell_volume                     3786(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'image plate (34 cm diameter)'
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_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      ' 175 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27045
_diffrn_reflns_point_group_measured_fraction_full 0.972
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.194
_diffrn_reflns_theta_min         2.340
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
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_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_correction_T_min  0.9545
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         9728
_refine_ls_number_restraints     738
_refine_ls_restrained_S_all      4.319
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0440P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7588
_reflns_number_total             9728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01064a2.cif
_cod_data_source_block           fe0004
_cod_depositor_comments
'Adding full bibliography for 7046033--7046035.cif.'
_cod_database_code               7046033
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.899
_shelx_res_checksum              43588