A water-soluble iridium(iii) porphyrin
Kanemitsu, Hironobu; Harada, Ryosuke; Ogo, Seiji; Chemical Communications 46 (2010) 3083–3085; doi:10.1039/c000263a

data_7105512
_publ_section_title
;
 A water-soluble iridium(iii) porphyrin
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              3083
_journal_page_last               3085
_journal_paper_doi               10.1039/c000263a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C95 H124 Ir N4 Na3 O42 S4 '
_chemical_formula_sum            'C95 H124 Ir N4 Na3 O42 S4'
_chemical_formula_weight         2383.46
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                110.3220(17)
_cell_angle_beta                 92.3900(11)
_cell_angle_gamma                109.6340(13)
_cell_formula_units_Z            1
_cell_length_a                   11.3402(17)
_cell_length_b                   16.194(3)
_cell_length_c                   16.249(3)
_cell_measurement_reflns_used    8954
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2592.9(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      123.0
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20641
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232.00
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.30
_refine_diff_density_min         -1.74
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 4525 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.575(4)
_refine_ls_extinction_coef       0.0034(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1359
_refine_ls_number_reflns         15850
_refine_ls_number_restraints     709
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0624P)^2^+2.0175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                15724
_reflns_number_total             15850
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c000263a.txt
_cod_data_source_block           sc0593
_cod_original_formula_sum        'C95 H124 Ir N4 Na3 O42 S4 '
_cod_database_code               7105512