Synthesis and Characterization of New Platinum(II) and Platinum(IV) Triphyrin Complexes
Zhaoli Xue; Daiki Kuzuhara; Shinya Ikeda; Tetsuo Okujima; Shigeki Mori; Hidemitsu Uno; Hiroko Yamada; Inorganic Chemistry 52 (2013) 1688–1690; doi:10.1021/ic302624h

data_4333933
_publ_contact_author_address
;
 Graduate School of Science and Engeneering, Ehime University,
 Matsuyama 790-8577, Japan
;
_publ_contact_author_email       uno@ehime-u.ac.jp
_publ_contact_author_fax         +81-89-927-9610
_publ_contact_author_name        'Prof. Hidemitsu Uno'
_publ_contact_author_phone       +81-89-927-9610
_publ_section_title
;
 Synthesis and Characterization of New Platinum(II) and Platinum(IV)
 Triphyrin Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1688
_journal_page_last               1690
_journal_paper_doi               10.1021/ic302624h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '2(C56 H40 Cl3 N3 Pt), C7 H8'
_chemical_formula_sum            'C119 H88 Cl6 N6 Pt2'
_chemical_formula_weight         2204.94
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 117.9834(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   22.2104(5)
_cell_length_b                   10.30782(19)
_cell_length_c                   22.8883(5)
_cell_measurement_reflns_used    41095
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      3.12
_cell_volume                     4627.42(17)
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'VariMax 50 kV 24 mA Rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64211
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_exptl_absorpt_coefficient_mu    3.238
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       needle
_exptl_crystal_F_000             2204.00
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.892
_refine_diff_density_min         -1.948
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     688
_refine_ls_number_reflns         8468
_refine_ls_number_restraints     461
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+31.4389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                6734
_reflns_number_total             8468
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic302624h_si_002_3.cif
_cod_data_source_block           PtIV-TriP
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        4627.41(16)
_cod_database_code               4333933