Iridium(III) azuliporphyrins
Gregory M. Ferrence; Timothy D. Lash; Komal Pokharel; Matthias Zeller; Chem.Commun. 48 (2012) 11793–; doi:10.1039/c2cc37104a

data_7108642
_publ_section_title
;
 Iridium(III) azuliporphyrins
;
_journal_name_full               Chem.Commun.
_journal_page_first              11793
_journal_paper_doi               10.1039/c2cc37104a
_journal_volume                  48
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C48 H50 Ir1 N3 O1'
_chemical_formula_sum            'C48 H50 Ir N3 O'
_chemical_formula_weight         877.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-09-27T17:07:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.258(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.010(3)
_cell_length_b                   15.894(3)
_cell_length_c                   18.593(4)
_cell_measurement_reflns_used    6423
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.375
_cell_measurement_theta_min      2.26
_cell_measurement_wavelength     0.71073
_cell_volume                     3838.5(14)
_computing_cell_refinement       'APEX2 & SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_unetI/netI     0.086
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11245
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.519
_exptl_absorpt_correction_T_max  0.862222
_exptl_absorpt_correction_T_min  0.719605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs Version 2008/1 (Bruker, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.876
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         8624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+18.7288P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                5804
_reflns_number_total             8624
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc37104a.txt
_cod_data_source_block           08mz389
_cod_original_cell_volume        3838.6(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7108642