Activation of nitrogen brønsted acids: synthesis and reactivity of a new class of nitrogen Acid complexes.
Bohle, D. Scott; Chua, Zhijie; Inorganic chemistry 53 (2014) 11160–11172; doi:10.1021/ic5017033

data_4341215
_publ_section_title
;
 Activation of nitrogen br\/onsted acids: synthesis and reactivity of a
 new class of nitrogen Acid complexes.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11160
_journal_page_last               11172
_journal_paper_doi               10.1021/ic5017033
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '2(C40 H33 Cl Ir N2 P2), C2 F6 O6 S2'
_chemical_formula_sum            'C20.5 H16.5 Cl0.5 F1.5 Ir0.5 N O1.5 P S0.5'
_chemical_formula_weight         490.17
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-05-31 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.498(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.380(8)
_cell_length_b                   23.239(19)
_cell_length_c                   10.248(8)
_cell_measurement_reflns_used    1870
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.19
_cell_measurement_theta_min      2.35
_cell_volume                     2224(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1637
_diffrn_reflns_av_sigmaI/netI    0.1646
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16465
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    3.230
_exptl_absorpt_correction_T_max  0.7383
_exptl_absorpt_correction_T_min  0.2950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.510
_refine_diff_density_min         -2.994
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     709
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1268P)^2^+6.1039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2425
_reflns_number_gt                2746
_reflns_number_total             4256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5017033_si_007.cif
_cod_data_source_block           zj41mabs
_cod_depositor_comments
'Adding full bibliography for 4341213--4341219.cif.'
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_original_formula_sum
'C20.50 H16.50 Cl0.50 F1.50 Ir0.50 N O1.50 P S0.50'
_cod_database_code               4341215