Visualizing supramolecular assembly behavior, stimulus response, and solid state emission of higher-order Pt<sup>2+</sup> aggregates.
Li, Jing; Xu, Bao-Sen; Yi, Shao-Zhe; Zhang, Xing-Long; Zhao, Le-Le; Meng, Yu; Wang, Wen-Jin; Li, Bao-Ning; Dalton transactions (Cambridge, England : 2003) 54 (2024) 357–367; doi:10.1039/d4dt02771j

data_7717515
_publ_section_title
;
 Visualizing supramolecular assembly behavior, stimulus response, and
 solid state emission of higher-order Pt<sup>2+</sup> aggregates.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              357
_journal_page_last               367
_journal_paper_doi               10.1039/d4dt02771j
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         'C18 H15 Cl N2 Pt, C H2 Cl2'
_chemical_formula_sum            'C19 H17 Cl3 N2 Pt'
_chemical_formula_weight         574.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-03
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2021-04-05 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.667(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1259(4)
_cell_length_b                   6.8629(2)
_cell_length_c                   16.8334(4)
_cell_measurement_reflns_used    3763
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      72.3790
_cell_measurement_theta_min      3.7670
_cell_volume                     1862.83(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -114.00 -19.00   1.00    8.00    --  -40.08 -38.00 -30.00   95
  2  \w   -120.00 -21.00   1.00    8.00    --  -40.08 -19.00  60.00   99
  3  \w     40.00  96.00   1.00   20.00    --  103.61 -94.00   0.00   56
  4  \w     32.00 123.00   1.00   20.00    --  103.61 -45.00  60.00   91
  5  \w     75.00 176.00   1.00   20.00    --  103.61  61.00-150.00  101
  6  \w     32.00 132.00   1.00   20.00    --  103.61 -30.00-150.00  100
  7  \w    122.00 169.00   1.00   20.00    --  103.61 125.00   0.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0894259000
_diffrn_orient_matrix_UB_12      0.0778041000
_diffrn_orient_matrix_UB_13      -0.0054720000
_diffrn_orient_matrix_UB_21      0.0017153000
_diffrn_orient_matrix_UB_22      -0.0541344000
_diffrn_orient_matrix_UB_23      -0.0886866000
_diffrn_orient_matrix_UB_31      -0.0337288000
_diffrn_orient_matrix_UB_32      0.2035567000
_diffrn_orient_matrix_UB_33      -0.0216160000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6563
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.505
_diffrn_reflns_theta_min         3.774
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.986
_refine_diff_density_min         -3.145
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1173P)^2^+6.2873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3607
_reflns_number_total             3892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02771j2.cif
_cod_data_source_block           exp_4461
_cod_depositor_comments
'Adding full bibliography for 7717514--7717515.cif.'
_cod_database_code               7717515
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.172
_shelx_estimated_absorpt_t_min   0.116
_reflns_odcompleteness_completeness 99.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 Pt1, Pt2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H8C(0.5) H11A(0.5) H11B(0.5) H11C(0.5) H26A(0.5)
 H26B(0.5) H26C(0.5) H29A(0.5) H29B(0.5) H29C(0.5) H37A(0.5) H37B(0.5)
 H38A(0.5) H38B(0.5)
4.a Riding coordinates:
 C8(H8A,H8B,H8C), C29(H29A,H29B,H29C)
4.b Secondary CH2 refined with riding coordinates:
 C37A(H37A,H37B), C38A(H38A,H38B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C33(H33), C34(H34),
  C35(H35), C36(H36)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C26(H26A,H26B,H26C)
;
_shelx_res_checksum              70100
_shelx_hkl_checksum              60261
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 13.131
_oxdiff_exptl_absorpt_empirical_full_min 0.508