Synthesis of Platinum-Containing Conjugated Polymers Bearing Optically Active Amide Groups: A Mechanistic Study of Chiral Aggregation
Sotani, Taichi; Yajima, Tatsuo; Sogawa, Hiromitsu; Sanda, Fumio; Macromolecules 53 (2020) 11077–11088; doi:10.1021/acs.macromol.0c00911

data_1559700
_publ_section_title
;
 Synthesis of Platinum-Containing Conjugated Polymers Bearing Optically
 Active Amide Groups: A Mechanistic Study of Chiral Aggregation
;
_journal_issue                   24
_journal_name_full               Macromolecules
_journal_page_first              11077
_journal_page_last               11088
_journal_paper_doi               10.1021/acs.macromol.0c00911
_journal_volume                  53
_journal_year                    2020
_chemical_formula_moiety         'C38 H34 N2 Pt, C2 H2 Cl4'
_chemical_formula_sum            'C40 H36 Cl4 N2 Pt'
_chemical_formula_weight         881.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-05-20
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.684(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3089(8)
_cell_length_b                   14.9227(7)
_cell_length_c                   24.4008(10)
_cell_measurement_reflns_used    29995
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.885
_cell_volume                     7394.5(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.9968
_diffrn_measurement_device_type  'Rigaku R-AXIS  RAPID'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33972
_diffrn_reflns_theta_full        27.4811
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    4.114
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.5838
_exptl_crystal_description       prism
_exptl_crystal_F_000             3480.9619
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.108
_refine_diff_density_max         1.3649
_refine_diff_density_min         -1.8193
_refine_diff_density_rms         0.2153
_refine_ls_d_res_high            0.7701
_refine_ls_d_res_low             8.5339
_refine_ls_goodness_of_fit_ref   1.0536
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0536
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0093P)^2^+121.2658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              -26
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                7196
_reflns_number_total             8466
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ma0c00911_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 1559700.cif.'
_cod_original_cell_volume        7394.5(6)
_cod_database_code               1559700
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8ba(H8ba), C7ea(H7ea)
2.b Aromatic/amide H refined with riding coordinates:
 C7aa(H7aa), C9aa(H9aa), C1ba(H1ba), C5ba(H5ba), C9ba(H9ba), C0ca(H0ca),
 C1ca(H1ca), C7ca(H7ca), C4da(H4da), C5da(H5da), C6da(H6da), C0ea(H0ea),
 C5aa(H5aa), C3(H3)
2.c Idealised Me refined as rotating group:
 C8aa(H8aa,H8ab,H8ac), C0da(H0da,H0db,H0dc), C6(H6a,H6b,H6c), C3aa(H3aa,H3ab,
 H3ac), C0aa(H0aa,H0ab,H0ac), C1aa(H1aa,H1ab,H1ac)
2.d :
 C4aa(H4aa), C(H)
;
_olex2_submission_special_instructions 'No special instructions were received'