Structural snapshots of concerted double E-H bond activation at a transition metal centre
Joseph A. B. Abdalla; Alexa Caise; Christian P. Sindlinger; Remi Tirfoin; Amber L. Thompson; Alison J. Edwards; Simon Aldridge; Nature Chemistry 9 (2017) 1256–1262; doi:10.1038/nchem.2792

data_1551982
_publ_section_title
;
 Structural snapshots of concerted double E-H bond activation at a
 transition metal centre
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              1256
_journal_page_last               1262
_journal_paper_doi               10.1038/nchem.2792
_journal_volume                  9
_journal_year                    2017
_chemical_absolute_configuration .
_chemical_compound_source        .
_chemical_formula_moiety
'C76 H117 Ga2 N4 P Rh, C16 Al F36 O4, 0.5(C6 H5 F)'
_chemical_formula_sum            'C95 H119.5 Al F36.5 Ga2 N4 O4 P Rh'
_chemical_formula_weight         2375.26
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                95.6299(12)
_cell_angle_beta                 90.1027(13)
_cell_angle_gamma                91.1299(12)
_cell_formula_units_Z            2
_cell_length_a                   13.5818(2)
_cell_length_b                   19.8497(3)
_cell_length_c                   19.8951(3)
_cell_measurement_reflns_used    50154
_cell_measurement_temperature    150
_cell_measurement_theta_max      77
_cell_measurement_theta_min      4
_cell_volume                     5336.67(14)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_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      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            103810
_diffrn_reflns_theta_full        75.088
_diffrn_reflns_theta_max         76.621
_diffrn_reflns_theta_min         3.001
_diffrn_standards_decay_%        .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.054
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            clear_intense_red
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2426.001
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
The discrete Fourier transform of the void region were treated as
contributions to the A and B parts of the calculated structure factors.
;
_refine_diff_density_max         0.78
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1505
_refine_ls_number_reflns         22206
_refine_ls_number_restraints     1824
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.0040115
_refine_ls_shift/su_mean         0.0001088
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 6.15P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0935
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0935
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              24
_reflns_limit_k_min              -24
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                21223
_reflns_number_total             22285
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.44
_oxford_diffrn_Wilson_scale      0.12
_oxford_refine_ls_r_factor_ref   0.0374
_oxford_refine_ls_scale          3.099(15)
_oxford_reflns_number_all        22206
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            1000005.cif
_cod_data_source_block           PCOD1000005
_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 built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C95 H119.50 Al1 F36.50 Ga2 N4 O4 P1 Rh1'
_cod_database_code               1551982