Mechanistic Studies of Single-Step Styrene Production Catalyzed by Rh Complexes with Diimine Ligands: An Evaluation of the Role of Ligands and Induction Period
Zhu, Weihao; Luo, Zhongwen; Chen, Junqi; Liu, Chang; Yang, Lu; Dickie, Diane A.; Liu, Naiming; Zhang, Sen; Davis, Robert J.; Gunnoe, T. Brent; ACS Catalysis 9 (2019) 7457–; doi:10.1021/acscatal.9b01480

data_4514642
_publ_section_title
;
 Mechanistic Studies of Single-Step Styrene Production Catalyzed by Rh
 Complexes with Diimine Ligands: An Evaluation of the Role of Ligands and
 Induction Period
;
_journal_issue                   8
_journal_name_full               'ACS Catalysis'
_journal_page_first              7457
_journal_paper_doi               10.1021/acscatal.9b01480
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C40 H26 F20 N4 O5 Rh2'
_chemical_formula_weight         1228.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 110.013(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.889(2)
_cell_length_b                   9.9822(10)
_cell_length_c                   19.624(2)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.4731
_cell_measurement_theta_min      2.2090
_cell_volume                     4397.1(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         1.81
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.116
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_refine_diff_density_max         1.278
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0617P)^2^+9.5505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                5081
_reflns_number_total             8364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b01480_si_002.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        4397.1(8)
_cod_database_code               4514642
_shelx_res_checksum              71881
_shelx_hkl_checksum              30314