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_1551981
_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         'C16 Al F36 O4, C56 H93 Ga N2 P2 Rh'
_chemical_formula_sum            'C72 H93 Al F36 Ga N2 O4 P2 Rh'
_chemical_formula_weight         1996.04
_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                95.335(2)
_cell_angle_beta                 90.4516(18)
_cell_angle_gamma                93.0358(18)
_cell_formula_units_Z            4
_cell_length_a                   18.3055(4)
_cell_length_b                   20.3348(5)
_cell_length_c                   22.6830(5)
_cell_measurement_reflns_used    34439
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      3
_cell_volume                     8394.4(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.983
_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  0.044
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            90084
_diffrn_reflns_theta_full        73.332
_diffrn_reflns_theta_max         76.387
_diffrn_reflns_theta_min         3.067
_diffrn_standards_decay_%        .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.597
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            clear_intense_orange
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             4056.003
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.60
_refine_diff_density_min         -1.58
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2689
_refine_ls_number_reflns         34486
_refine_ls_number_restraints     8031
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.0093977
_refine_ls_shift/su_mean         0.0002539
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.10P)^2^ +49.64P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2101
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2099
_reflns_limit_h_max              23
_reflns_limit_h_min              -23
_reflns_limit_k_max              25
_reflns_limit_k_min              -25
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                28778
_reflns_number_total             34634
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.97
_oxford_diffrn_Wilson_scale      0.47
_oxford_refine_ls_r_factor_ref   0.0886
_oxford_refine_ls_scale          1.475(5)
_oxford_reflns_number_all        34502
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            1000004.cif
_cod_data_source_block           PCOD1000004
_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        'C72 H93 Al1 F36 Ga1 N2 O4 P2 Rh1'
_cod_database_code               1551981