A full set of iridium(iv) pyridine-alkoxide stereoisomers: highly geometry-dependent redox properties.
Shopov, Dimitar Y.; Rudshteyn, Benjamin; Campos, Jesús; Vinyard, David J.; Batista, Victor S.; Brudvig, Gary W.; Crabtree, Robert H.; Chemical science 8 (2017) 1642–1652; doi:10.1039/c6sc03758e

data_1544510
_publ_section_title
;
 A full set of iridium(iv) pyridine-alkoxide stereoisomers: highly
 geometry-dependent redox properties.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              1642
_journal_page_last               1652
_journal_paper_doi               10.1039/c6sc03758e
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C16 H20 Cl2 Ir N2 O2'
_chemical_formula_sum            'C16 H20 Cl2 Ir N2 O2'
_chemical_formula_weight         535.44
_chemical_name_common            'Ir(pyalk)2Cl2, "purple isomer"'
_chemical_name_systematic
'trans-Cl, trans-O, trans-N-bis(2-{pyridin-2-yl}propan-2-olato)-dichloro-iridium(IV)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-05-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-08-03 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                68.100(5)
_cell_angle_beta                 66.086(5)
_cell_angle_gamma                61.433(4)
_cell_formula_units_Z            1
_cell_length_a                   7.87680(10)
_cell_length_b                   8.08110(10)
_cell_length_c                   8.6738(6)
_cell_measurement_reflns_used    15210
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      5.7
_cell_volume                     432.10(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)
;
_computing_data_reduction
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CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      93
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 22.2222
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_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
scan:
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                 XTD: 42.3084
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scan:
    Number of images: 90
               Slice: 0.0000 - 180.0000
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            Exp time: 6.0000
       Rotation axis: Omega
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scan:
    Number of images: 90
               Slice: -48.0000 - 132.0000
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               Slice: -48.0000 - 132.0000
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    Number of images: 90
               Slice: 0.0000 - 180.0000
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               Slice: -48.0000 - 132.0000
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               Slice: 0.0000 - 180.0000
         Image width: 2.0000
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scan:
    Number of images: 90
               Slice: 0.0000 - 180.0000
         Image width: 2.0000
            Exp time: 6.0000
       Rotation axis: Omega
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scan:
    Number of images: 90
               Slice: 0.0000 - 180.0000
         Image width: 2.0000
            Exp time: 6.0000
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scan:
    Number of images: 90
               Slice: 0.0000 - 180.0000
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            Exp time: 6.0000
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               Slice: 0.0000 - 180.0000
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               Slice: 0.0000 - 180.0000
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scan:
    Number of images: 90
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              2theta: 88.5749
;
_diffrn_measurement_device
;
AFC11 (Left): Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn944+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Unknown
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      0.138790
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_diffrn_orient_matrix_UB_13      -0.075081
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_diffrn_orient_matrix_UB_32      0.052661
_diffrn_orient_matrix_UB_33      -0.102083
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.982
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15649
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.234
_diffrn_reflns_theta_min         5.724
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    17.886
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Dark purple'
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_description       Block
_exptl_crystal_F_000             257
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_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.411
_refine_diff_density_min         -2.036
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1549
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0334
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_refine_ls_shift/su_max          0.000
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+1.1622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1549
_reflns_number_total             1549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc03758e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544510--1544517.cif.

 Adding full bibliography for 1544510--1544517.cif.
;
_cod_database_code               1544510
_shelx_estimated_absorpt_t_max   0.468
_shelx_estimated_absorpt_t_min   0.468
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.018) H8A(0.034) H8B(0.034) H8C(0.034) H4(0.019) H2(0.022)
 H7A(0.032) H7B(0.032) H7C(0.032)
 Fixed X: Ir1(1) H1(0.638) H8A(0.8915) H8B(0.6963) H8C(0.9045) H4(0.4043)
 H2(0.3156) H7A(0.7978) H7B(0.5774) H7C(0.6917)
 Fixed Y: Ir1(0) H1(-0.1139) H8A(0.1837) H8B(0.3721) H8C(0.387) H4(0.3681) H2(-
 0.0247) H7A(0.5795) H7B(0.5908) H7C(0.513)
 Fixed Z: Ir1(0.5) H1(0.616) H8A(0.8976) H8B(0.9196) H8C(0.8077) H4(0.897)
 H2(0.7938) H7A(0.5414) H7B(0.6406) H7C(0.4705)
;
_shelx_res_checksum              85048
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'