Spontaneous Supramolecular Polymerization Driven by Discrete Platinum Metallacycle-Based Host-Guest Complexation.
Shi, Bingbing; Zhou, Zhixuan; Vanderlinden, Ryan T.; Tang, Jian-Hong; Yu, Guocan; Acharyya, Koushik; Sepehrpour, Hajar; Stang, Peter J.; Journal of the American Chemical Society 141 (2019) 11837–11841; doi:10.1021/jacs.9b06181

data_4128593
_publ_section_title
;
 Spontaneous Supramolecular Polymerization Driven by Discrete Platinum
 Metallacycle-Based Host-Guest Complexation.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11837
_journal_page_last               11841
_journal_paper_doi               10.1021/jacs.9b06181
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C128 H180 N4 O4 P8 Pt4, 4[C F3 O3 S]'
_chemical_formula_sum            'C132 H180 F12 N4 O16 P8 Pt4 S4'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_audit_creation_method           SHELXL-2017/1
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_cell_formula_units_Z            1
_cell_length_a                   12.0369(6)
_cell_length_b                   15.4579(7)
_cell_length_c                   22.5390(11)
_cell_measurement_reflns_used    9068
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_cell_volume                     4012.6(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER APEXII CCD'
_diffrn_measurement_method       '\w AND \f SCANS'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            170453
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_exptl_absorpt_coefficient_mu    3.675
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       'RHOMBOHEDRAL PRSIM'
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_refine_diff_density_max         3.285
_refine_diff_density_min         -2.695
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         25174
_refine_ls_number_restraints     223
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+12.9138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20818
_reflns_number_total             25174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b06181_si_002.cif
_cod_data_source_block           20190118ps_sq
_cod_depositor_comments
;
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/data/users/saulius/crontab/automatic-downloads/current/ACS/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               4128593
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.261
_shelx_estimated_absorpt_t_max   0.783
_shelx_res_checksum              28316
_shelx_hkl_checksum              85841
_shelx_fab_checksum              57052