[(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_1548662
_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_sum            'C20 H24 B5 Hf2'
_chemical_formula_weight         675.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-12 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.720(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3061(8)
_cell_length_b                   7.8838(7)
_cell_length_c                   14.9171(12)
_cell_measurement_reflns_used    9015
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.2
_cell_volume                     1075.33(16)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18545
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.227
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    9.649
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.381
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details
;
 Flack x determined using 1961 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         18545
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0407P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.967
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                16245
_reflns_number_total             18545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc05014c2.cif
_cod_data_source_block           HF1
_cod_depositor_comments
'Adding full bibliography for 1548660--1548662.cif.'
_cod_database_code               1548662
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.512
_shelx_estimated_absorpt_t_max   0.644
_shelx_res_checksum              73752