Identifying and Evading Olefin Isomerization Catalyst Deactivation Pathways Resulting from Ion-Tunable Hemilability
Dodge, Henry M.; Kita, Matthew R.; Chen, Chun-Hsing; Miller, Alexander J. M.; ACS Catalysis  (2020) 13019–13030; doi:10.1021/acscatal.0c03784

data_4518175
_publ_section_title
;
 Identifying and Evading Olefin Isomerization Catalyst Deactivation
 Pathways Resulting from Ion-Tunable Hemilability
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              13019
_journal_page_last               13030
_journal_paper_doi               10.1021/acscatal.0c03784
_journal_year                    2020
_chemical_formula_moiety         'C24 H42.00 Cl1 Ir1 N1 O6 P1'
_chemical_formula_sum            'C24 H42 Cl Ir N O6 P'
_chemical_formula_weight         699.25
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2019-06-14
_audit_creation_method           CRYSTALS_ver_14.61_build_6236
_cell_angle_alpha                108.591(4)
_cell_angle_beta                 95.505(5)
_cell_angle_gamma                94.138(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9554(9)
_cell_length_b                   13.3409(14)
_cell_length_c                   13.5830(14)
_cell_measurement_reflns_used    9654
_cell_measurement_temperature    273
_cell_measurement_theta_max      72
_cell_measurement_theta_min      3
_cell_volume                     1352.0(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      273
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24983
_diffrn_reflns_theta_full        25.360
_diffrn_reflns_theta_max         72.458
_diffrn_reflns_theta_min         3.460
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.347
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block fragment'
_exptl_crystal_F_000             700.000
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0692
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5180
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.0248336
_refine_ls_shift/su_mean         0.0008194
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 2.05P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0495
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0495
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                5065
_reflns_number_total             5204
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0205
_oxford_refine_ls_scale          0.13217(3)
_oxford_reflns_number_all        5180
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '19041_0m in P1'
_cod_data_source_file            cs0c03784_si_002.cif
_cod_data_source_block           19041
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C24 H42.00 Cl1 Ir1 N1 O6 P1'
_cod_database_code               4518175