Reactivity Studies of Iridium(III) Porphyrins with Methanol in Alkaline Media
Cheung, Chi Wai; Fung, Hong Sang; Lee, Siu Yin; Qian, Ying Ying; Chan, Yun Wai; Chan, Kin Shing; Organometallics 29 (2010) 1343–; doi:10.1021/om9008668

data_4067332
_publ_section_title
;
 Reactivity Studies of Iridium(III) Porphyrins with Methanol in Alkaline
 Media
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1343
_journal_paper_doi               10.1021/om9008668
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C50 H41 Ir N4 O'
_chemical_formula_weight         906.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.590(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.141(3)
_cell_length_b                   16.9288(18)
_cell_length_c                   10.1654(10)
_cell_measurement_temperature    296(2)
_cell_volume                     4724.5(8)
_computing_cell_refinement       'BRUEKR KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUEKR KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUEKR KAPPA APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'BRUEKR KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30206
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    2.863
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5795
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.347
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4385
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+5.7011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                3853
_reflns_number_total             4385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9008668_si_002.cif
_cod_data_source_block           CWC1865.1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4724.6(8)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4067332