Crystal structures, bonding and electronic structures of α- and β-Ir<sub>2</sub>B<sub>3-<i>x</i></sub> compounds.
Sologub, Oksana; Salamakha, Leonid P.; Stöger, Berthold; Mori, Takao; Barisic, Neven; Rogl, Peter F.; Michor, Herwig; Bauer, Ernst; Dalton transactions (Cambridge, England : 2003) 53 (2024) 15859–15871; doi:10.1039/d4dt02095b

data_7716890
_publ_section_title
;
 Crystal structures, bonding and electronic structures of &#x3b1;- and
 &#x3b2;-Ir<sub>2</sub>B<sub>3-<i>x</i></sub> compounds.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15859
_journal_page_last               15871
_journal_paper_doi               10.1039/d4dt02095b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'B2.46 Ir2'
_chemical_formula_weight         410.99
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2024-07-15T16:38:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-07-16 deposited with the CCDC.	2024-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.121(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5515(11)
_cell_length_b                   2.8842(3)
_cell_length_c                   6.0965(7)
_cell_measurement_reflns_used    3391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.42
_cell_measurement_theta_min      3.34
_cell_measurement_wavelength     0.71073
_cell_volume                     185.50(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3391
_diffrn_reflns_theta_full        34.42
_diffrn_reflns_theta_max         34.42
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    142.787
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    14.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             665
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.867
_refine_diff_density_min         -3.752
_refine_diff_density_rms         1.081
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+26.8920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                417
_reflns_number_total             445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt02095b2.cif
_cod_data_source_block           300k
_cod_depositor_comments          'Adding full bibliography for 7716890.cif.'
_cod_original_sg_symbol_H-M      'C 2/M'
_cod_database_code               7716890