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_4128683
_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_moiety         'C33 H28 Cl Ir O P2, 1.25(C7 H8)'
_chemical_formula_sum            'C41.75 H38 Cl Ir O P2'
_chemical_formula_weight         845.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-06-20
_audit_creation_method
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_cell_angle_alpha                107.989(2)
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_cell_formula_units_Z            2
_cell_length_a                   9.6658(4)
_cell_length_b                   14.2713(7)
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_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100(2)
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_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Photon 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS active pixel sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'fixed-chi goniometer'
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.) '
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_number            43359
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.225
_diffrn_source                   'I\mS Microfocus Source'
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_diffrn_standards_number         0
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_exptl_crystal_density_diffrn    1.530
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_refine_diff_density_max         1.857
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+5.2152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7750
_reflns_number_total             8351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b02598_si_008.cif
_cod_data_source_block           lmcdp229_0m
_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_database_code               4128683
_shelx_shelxl_version_number     2014/7
_audit_contact_author            'L. Maser'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C7 \\sim C7-C8 \\sim C8-C1
 with sigma of 0.02
 C1-C7 \\sim C1-C5 \\sim C8-C6 \\sim C4-C8 \\sim C5-C7 \\sim C4-C6
 with sigma of 0.04
 C2-C8 \\sim C2-C4
 with sigma of 0.04
3. Restrained planarity
 C2, C1, C4, C5, C6, C7, C8
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C2 \\sim C1 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C5AA) = Uanis(C1AA) = Uanis(C2AA) = Uanis(C3) = Uanis(C3AA) = Uanis(C4AA)
= Uanis(C0AA)
5. Rigid body (RIGU) restrains
 C2, C1, C4, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C1(0.5) C4(0.5) H4(0.5) C5(0.5)
 H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5) C1AA(0.75) H1AA(0.75)
 C2AA(0.75) H2AA(0.75) C3(0.75) H3(0.75) C3AA(0.75) H3AA(0.75) C4AA(0.75)
 H4AA(0.75) C0AA(0.75) C5AA(0.75) H5AA(0.75) H5AB(0.75) H5AC(0.75)
7.a Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00C), C00N(H00D,H00F)
7.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00E(H00E), C00G(H00G), C00H(H00H), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C4(H4), C5(H5),
 C6(H6), C7(H7), C8(H8), C1AA(H1AA), C2AA(H2AA), C3(H3), C3AA(H3AA), C4AA(H4AA)
7.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5AA(H5AA,H5AB,H5AC)
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_olex2_submission_special_instructions 'No special instructions were received'