Scope and Mechanism of Cooperativity at the Intersection of Organometallic and Supramolecular Catalysis.
Levin, Mark D.; Kaphan, David M.; Hong, Cynthia M.; Bergman, Robert G.; Raymond, Kenneth N.; Toste, F. Dean; Journal of the American Chemical Society 138 (2016) 9682–9693; doi:10.1021/jacs.6b05442

data_4130639
_publ_section_title
;
 Scope and Mechanism of Cooperativity at the Intersection of
 Organometallic and Supramolecular Catalysis.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9682
_journal_page_last               9693
_journal_paper_doi               10.1021/jacs.6b05442
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C152 H140 Au Ga4 K8 N12 O52 P2'
_chemical_formula_weight         3817.37
_chemical_name_common            cmh_iii_dmk3_a
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 118.988(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9478(10)
_cell_length_b                   60.836(3)
_cell_length_c                   19.5518(11)
_cell_measurement_reflns_used    9225
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.009
_cell_measurement_theta_min      3.069
_cell_volume                     20754.5(19)
_computing_cell_refinement       'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_molecular_graphics
'Bruker SHELXTL Bruker-AXS, Madison WI and local programs'
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.2276
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63064
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        44.033
_diffrn_reflns_theta_max         44.033
_diffrn_reflns_theta_min         2.137
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS, Madison WI'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       block
_exptl_crystal_F_000             7405
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   0.990
_exptl_transmission_factor_min   0.981
_refine_diff_density_max         5.675
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2072
_refine_ls_number_reflns         29588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1738
_refine_ls_R_factor_gt           0.1570
_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^)+(0.1147P)^2^+571.2211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3701
_refine_ls_wR_factor_ref         0.3814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24880
_reflns_number_total             29588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b05442_si_003.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C152 H140 Au1 Ga4 K8 N12 O52 P2'
_cod_database_code               4130639
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              45638
_shelx_hkl_checksum              87259
_shelx_fab_checksum              90197