[(Cp<sub>2</sub>M)<sub>2</sub>B<sub>9</sub>H<sub>11</sub>] (M = Zr or Hf): early transition metal 'guarded' heptaborane with strong covalent and electrostatic bonding.
De, Anangsha; Zhang, Qian-Fan; Mondal, Bijan; Cheung, Ling Fung; Kar, Sourav; Saha, Koushik; Varghese, Babu; Wang, Lai-Sheng; Ghosh, Sundargopal; Chemical science 9 (2018) 1976–1981; doi:10.1039/c7sc05014c

data_1548660
_publ_section_title
;
 [(Cp<sub>2</sub>M)<sub>2</sub>B<sub>9</sub>H<sub>11</sub>] (M&#x00A0;= Zr
 or Hf): early transition metal 'guarded' heptaborane with strong covalent
 and electrostatic bonding.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              1976
_journal_page_last               1981
_journal_paper_doi               10.1039/c7sc05014c
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C20 H27 B9 Hf2, C7 H8'
_chemical_formula_sum            'C27 H35 B9 Hf2'
_chemical_formula_weight         813.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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-2016/6
_audit_update_record
;
2017-08-10 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.082(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2181(8)
_cell_length_b                   12.9003(7)
_cell_length_c                   14.6113(9)
_cell_measurement_reflns_used    9034
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.60
_cell_measurement_theta_min      4.33
_cell_volume                     3048.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker apex3 C-MOS Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            50752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        64.983
_diffrn_reflns_theta_max         64.983
_diffrn_reflns_theta_min         2.732
_diffrn_source                   'micro focus Cu'
_exptl_absorpt_coefficient_mu    12.444
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.619
_refine_diff_density_min         -2.412
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         50752
_refine_ls_number_restraints     349
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1130P)^2^+16.5730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                38138
_reflns_number_total             50752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc05014c2.cif
_cod_data_source_block           NEW
_cod_depositor_comments
'Adding full bibliography for 1548660--1548662.cif.'
_cod_database_code               1548660
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.369
_shelx_estimated_absorpt_t_max   0.575
_shelx_res_checksum              53661