meso-to-meso PtII-bridged NiII-porphyrin dimers
Fukui, Norihito; Jiang, Hua-Wei; Osuka, Atsuhiro; Organic Chemistry Frontiers 4 (2017) 767–; doi:10.1039/C7QO00093F

data_1553735
_publ_section_title
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 &#x000D; meso-to-meso PtII-bridged NiII-porphyrin dimers
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_journal_issue                   5
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              767
_journal_paper_doi               10.1039/C7QO00093F
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C132 H154 N8 Ni2 Pt, 5(C6 H4 Cl2)'
_chemical_formula_sum            'C162 H174 Cl10 N8 Ni2 Pt'
_chemical_formula_weight         2900.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2017-01-23 deposited with the CCDC.
2017-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                106.100(5)
_cell_angle_beta                 92.1320(10)
_cell_angle_gamma                93.364(6)
_cell_formula_units_Z            2
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_cell_measurement_temperature    93(2)
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_cell_volume                     7365(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
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_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0488
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_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.604
_diffrn_reflns_theta_min         6.612
_exptl_absorpt_coefficient_mu    4.111
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Red
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_exptl_crystal_description       Prism
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_refine_diff_density_max         3.279
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1126P)^2^+10.5920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21969
_reflns_number_total             25971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qo00093f2.cif
_cod_data_source_block           161008NF_a
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               1553735
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              15167
_shelx_hkl_checksum              5632