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_1544514
_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, C H2 Cl2'
_chemical_formula_sum            'C17 H22 Cl4 Ir N2 O2'
_chemical_formula_weight         620.36
_chemical_name_common            'Ir(pyalk)2Cl2, "red isomer"'
_chemical_name_systematic
'cis-Cl, cis-O, cis-N-bis(2-{pyridin-2-yl}propan-2-olato)-dichloro-iridium(IV)'
_chemical_properties_physical    ', Oxidizer: reduction-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-05-05
_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                90
_cell_angle_beta                 98.373(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7599(2)
_cell_length_b                   15.6388(3)
_cell_length_c                   15.6017(11)
_cell_measurement_reflns_used    48310
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2114.56(17)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      93
_diffrn_detector                 RX
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
scan:
    Number of images: 90
               Slice: 20.0000 - 200.0000
         Image width: 2.0000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 127.4000
              2theta: -0.0226
scan:
    Number of images: 90
               Slice: 20.0000 - 200.0000
         Image width: 2.0000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 120.0000
                 XTD: 127.4000
              2theta: -0.0226
scan:
    Number of images: 90
               Slice: 20.0000 - 200.0000
         Image width: 2.0000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 180.0000
                 XTD: 127.4000
              2theta: -0.0226
scan:
    Number of images: 90
               Slice: 20.0000 - 200.0000
         Image width: 2.0000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 0.0000
                 XTD: 127.4000
              2theta: -0.0226
scan:
    Number of images: 90
               Slice: 20.0000 - 200.0000
         Image width: 2.0000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 240.0000
                 XTD: 127.4000
              2theta: -0.0226
scan:
    Number of images: 90
               Slice: 20.0000 - 200.0000
         Image width: 2.0000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 90.0000
                 XTD: 127.4000
              2theta: -0.0226
scan:
    Number of images: 90
               Slice: 20.0000 - 200.0000
         Image width: 2.0000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 180.0000
                 XTD: 127.4000
              2theta: -0.0226
;
_diffrn_measurement_device
;
Crystal Goniometer
;
_diffrn_measurement_device_type
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Unknown
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      -0.082953
_diffrn_orient_matrix_UB_12      -0.031302
_diffrn_orient_matrix_UB_13      0.024848
_diffrn_orient_matrix_UB_21      -0.062182
_diffrn_orient_matrix_UB_22      0.053773
_diffrn_orient_matrix_UB_23      -0.001937
_diffrn_orient_matrix_UB_31      -0.050658
_diffrn_orient_matrix_UB_32      -0.014748
_diffrn_orient_matrix_UB_33      -0.059800
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63497
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.141
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    6.834
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_description       Block
_exptl_crystal_F_000             1196
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane, ethyl acetate'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0120P)^2^+3.9660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4462
_reflns_number_total             4846
_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               1544514
_shelx_estimated_absorpt_t_max   0.342
_shelx_estimated_absorpt_t_min   0.342
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.038) H2(0.034) H4(0.035) H12(0.033) H1(0.029) H11(0.038)
 H9(0.033) H10(0.038) H16A(0.047) H16B(0.047) H16C(0.047) H15A(0.052)
 H15B(0.052) H15C(0.052) H7A(0.052) H7B(0.052) H7C(0.052) H17A(0.053)
 H17B(0.053) H8A(0.055) H8B(0.055) H8C(0.055)
 Fixed X: H3(0.3322) H2(0.5426) H4(0.1258) H12(0.8866) H1(0.5415) H11(0.9685)
 H9(0.5269) H10(0.7854) H16A(0.5677) H16B(0.7299) H16C(0.584) H15A(0.62)
 H15B(0.7753) H15C(0.6499) H7A(-0.1424) H7B(-0.0861) H7C(-0.0429) H17A(0.281)
 H17B(0.2068) H8A(0.1558) H8B(0.0272) H8C(-0.0161)
 Fixed Y: H3(0.0573) H2(0.1481) H4(0.064) H12(0.2493) H1(0.2405) H11(0.3748)
 H9(0.4352) H10(0.4702) H16A(0.2442) H16B(0.2014) H16C(0.1445) H15A(0.0588)
 H15B(0.108) H15C(0.1054) H7A(0.1979) H7B(0.1621) H7C(0.2555) H17A(0.6435)
 H17B(0.6624) H8A(0.0588) H8B(0.0378) H8C(0.0839)
 Fixed Z: H3(0.1878) H2(0.2252) H4(0.2653) H12(0.5692) H1(0.3399) H11(0.5112)
 H9(0.4314) H10(0.444) H16A(0.687) H16B(0.6886) H16C(0.6933) H15A(0.563)
 H15B(0.5607) H15C(0.478) H7A(0.3836) H7B(0.2998) H7C(0.3308) H17A(0.8787)
 H17B(0.7829) H8A(0.4773) H8B(0.3994) H8C(0.4818)
;
_shelx_res_checksum              47196
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'