Quantifying the Donor Strength of Ligand-Stabilized Main Group Fragments.
Maser, Leon; Schneider, Christian; Vondung, Lisa; Alig, Lukas; Langer, Robert; Journal of the American Chemical Society 141 (2019) 7596–7604; doi:10.1021/jacs.9b02598

data_4128680
_publ_section_title
;
 Quantifying the Donor Strength of Ligand-Stabilized Main Group Fragments.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7596
_journal_page_last               7604
_journal_paper_doi               10.1021/jacs.9b02598
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C156.4 H138.8 Cl11.8 Ir3 O3 P12'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.788(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.384(3)
_cell_length_b                   12.1155(7)
_cell_length_c                   32.3933(19)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     15282.6(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.439
_diffrn_reflns_theta_max         24.439
_diffrn_reflns_theta_min         2.100
_exptl_absorpt_coefficient_mu    2.989
_exptl_absorpt_correction_T_max  0.0902
_exptl_absorpt_correction_T_min  0.0560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker AXS Inc'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       block
_exptl_crystal_F_000             6851
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.110
_refine_diff_density_min         -3.759
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+472.4636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.1939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11555
_reflns_number_total             12590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b02598_si_002.cif
_cod_data_source_block           CS90_0m_a
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        15282.4(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C156.40 H138.80 Cl11.80 Ir3 O3 P12'
_cod_database_code               4128680
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              62127
_shelx_hkl_checksum              74350