Spontaneous Formation of a Cross-Linked Supramolecular Polymer Both in the Solid State and in Solution, Driven by Platinum(II) Metallacycle-Based Host-Guest Interactions.
Shi, Bingbing; Liu, Yuezhou; Zhu, Huangtianzhi; Vanderlinden, Ryan T.; Shangguan, Liqing; Ni, Ruidong; Acharyya, Koushik; Tang, Jian-Hong; Zhou, Zhixuan; Li, Xiaopeng; Huang, Feihe; Stang, Peter J.; Journal of the American Chemical Society 141 (2019) 6494–6498; doi:10.1021/jacs.9b02281

data_4128252
_publ_section_title
;
 Spontaneous Formation of a Cross-Linked Supramolecular Polymer Both in
 the Solid State and in Solution, Driven by Platinum(II)
 Metallacycle-Based Host-Guest Interactions.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6494
_journal_page_last               6498
_journal_paper_doi               10.1021/jacs.9b02281
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C140 H184 N4 O4 P8 Pt4, 4[CF3O3S]'
_chemical_formula_sum            'C144 H184 F12 N4 O16 P8 Pt4 S4'
_chemical_formula_weight         3611.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 101.185(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2760(13)
_cell_length_b                   43.860(4)
_cell_length_c                   26.515(2)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      2.37
_cell_volume                     16287(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER APEXII CCD'
_diffrn_measurement_method       '\f AND \w SCANS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            152817
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        21.491
_diffrn_reflns_theta_max         21.491
_diffrn_reflns_theta_min         2.372
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_exptl_absorpt_coefficient_mu    3.625
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       'RECTANGLE PRISM'
_exptl_crystal_F_000             7232
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.085
_refine_diff_density_max         3.334
_refine_diff_density_min         -2.051
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1639
_refine_ls_number_reflns         18626
_refine_ls_number_restraints     1737
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.1001
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+797.2292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15512
_reflns_number_total             18626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b02281_si_002.cif
_cod_data_source_block           20181024ps_0m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4128252
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.503
_shelx_estimated_absorpt_t_max   0.748
_shelx_res_checksum              42294
_shelx_hkl_checksum              80554
_shelx_fab_checksum              45592