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_7046035
_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         'C34 H82 B20 Cl6 Mn4 N4 O4, C4 H8 O'
_chemical_formula_sum            'C38 H90 B20 Cl6 Mn4 N4 O5'
_chemical_formula_weight         1331.79
_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
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-09-13 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.892(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7605(4)
_cell_length_b                   19.0431(7)
_cell_length_c                   16.0549(6)
_cell_measurement_reflns_used    30920
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.170
_cell_measurement_theta_min      2.139
_cell_volume                     3285.7(2)
_computing_cell_refinement       'X-Area (STOE & Cie, 2002)'
_computing_data_collection       'X-Area (STOE & Cie, 2002)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2002)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22893
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.176
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.8986
_exptl_absorpt_correction_T_min  0.7950
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Area and X-Red (STOE & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6452
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0376P)^2^+1.0618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5387
_reflns_number_total             6452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01064a2.cif
_cod_data_source_block           li0266
_cod_depositor_comments
'Adding full bibliography for 7046033--7046035.cif.'
_cod_database_code               7046035
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.904
_shelx_res_checksum              75884