Linker-dependent control of the chiroptical properties of polymethylene-vaulted <i>trans</i>-bis[(β-iminomethyl)naphthoxy]platinum(II) complexes.
Ikeshita, Masahiro; Ma, Shing Cho; Muller, Gilles; Naota, Takeshi; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7775–7787; doi:10.1039/d4dt00273c

data_7715629
_publ_section_title
;
 Linker-dependent control of the chiroptical properties of
 polymethylene-vaulted
 <i>trans</i>-bis[(&#x3b2;-iminomethyl)naphthoxy]platinum(II) complexes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7775
_journal_page_last               7787
_journal_paper_doi               10.1039/d4dt00273c
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C32.33 H34.67 Cl0.67 N2 O2 Pt'
_chemical_formula_sum            'C32.33 H34.67 Cl0.67 N2 O2 Pt'
_chemical_formula_weight         702.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-09-26 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            12
_cell_length_a                   17.07120(16)
_cell_length_b                   17.85690(17)
_cell_length_c                   26.8416(2)
_cell_measurement_reflns_used    81043
_cell_measurement_temperature    113
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      1.94
_cell_volume                     8182.36(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            148976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.504
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.223
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4176.48
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.67
_refine_diff_density_min         -1.10
_refine_ls_abs_structure_details
;
 Flack x determined using 8153 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0170(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         18755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0152
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0174P)^2^+6.1668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0356
_refine_ls_wR_factor_ref         0.0358
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                18248
_reflns_number_total             18755
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d4dt00273c2.cif
_cod_data_source_block           xcalibur_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7715625--7715636.cif.'
_cod_database_code               7715629
_shelx_res_checksum              75803