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_4128681
_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         'C32 H31 Cl Ir N2 O P2, Cl, C H2 Cl2'
_chemical_formula_sum            'C33 H33 Cl4 Ir N2 O P2'
_chemical_formula_weight         869.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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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                88.181(2)
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_cell_length_b                   14.4113(6)
_cell_length_c                   19.6677(9)
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_cell_measurement_theta_min      2.532
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_computing_data_collection       'Bruker Instrument Service v3.0.26'
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_diffrn_ambient_temperature      100.0
_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
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_diffrn_measurement_device       'fixed-chi goniometer'
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_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            169650
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.310
_diffrn_reflns_theta_min         2.115
_diffrn_source                   'I\mS Microfocus Source'
_diffrn_source_type              'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.224
_exptl_absorpt_correction_T_max  0.2667
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'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1426 before and 0.0550 after correction. The Ratio of minimum to maximum transmission is 0.6213. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.644
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.117
_refine_diff_density_max         1.866
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         20487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+6.6843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18107
_reflns_number_total             20487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b02598_si_005.cif
_cod_data_source_block           lmcdp228_0m_a
_cod_depositor_comments
;
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               4128681
_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
2.a Secondary CH2 refined with riding coordinates:
 C00P(H00C,H00D), C00S(H00A,H00B), C012(H01L,H01N), C013(H01A,H01B), C015(H01C,
 H01D), C017(H01E,H01F), C01N(H01Z,H), C01S(H3AA,HA), C02G(H02F,H02G),
 C02H(H02H,H02I)
2.b Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C00X(H00X), C016(H016), C018(H018), C019(H019), C01A(H01G),
 C01B(H01H), C01C(H01O), C01D(H01P), C01E(H01I), C01F(H01Q), C01G(H01J),
 C01H(H01R), C01I(H01S), C01J(H01K), C01K(H01U), C01L(H01W), C01M(H01M),
 C01O(H01), C01P(H0AA), C01Q(H1AA), C01R(H2AA), C01T(H01T), C01U(H4AA),
 C01V(H01V), C01W(H5AA), C01X(H01X), C01Y(H01Y), C01Z(H6AA), C020(H020),
 C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026),
 C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02E(H02E)
;
_olex2_submission_special_instructions 'No special instructions were received'