Chlorination of 1-Carba-closo-dodecaborate and 1-Ammonio-closo-dodecaborate Anions.
Saleh, Mahmoud; Powell, Douglas R.; Wehmschulte, Rudolf J.; Inorganic chemistry 55 (2016) 10617–10627; doi:10.1021/acs.inorgchem.6b01867

data_4349027
_publ_section_title
;
 Chlorination of 1-Carba-closo-dodecaborate and
 1-Ammonio-closo-dodecaborate Anions.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10617
_journal_page_last               10627
_journal_paper_doi               10.1021/acs.inorgchem.6b01867
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C20 H48 Ag4 B48 Cl44 N8'
_chemical_formula_sum            'C20 H48 Ag4 B48 Cl44 N8'
_chemical_formula_weight         2910.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 118.716(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.978(2)
_cell_length_b                   29.280(4)
_cell_length_c                   18.961(2)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.65
_cell_measurement_theta_min      2.17
_cell_volume                     9727.2(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            125394
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.299
_diffrn_reflns_theta_min         1.354
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_description       block
_exptl_crystal_F_000             5600
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.483(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         29575
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0340P)^2^+7.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                27455
_reflns_number_total             29575
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01867_si_002.cif
_cod_data_source_block           Ag[4].MeCN
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4349027
_shelx_estimated_absorpt_t_min   0.561
_shelx_estimated_absorpt_t_max   0.662
_shelx_res_checksum              54711
_shelx_hkl_checksum              31789