Highly photoluminescent poly(norbornene)s carrying platinum‒acetylide complex moieties in their side chains: evaluation of oxygen sensing and TTA‒UC
Sotani, Taichi; Mizokuro, Toshiko; Yajima, Tatsuo; Sogawa, Hiromitsu; Sanda, Fumio; Polymer Chemistry 12 (2021) 4829–4837; doi:10.1039/D1PY00665G

data_1564317
_publ_section_title
;
 Highly photoluminescent poly(norbornene)s carrying platinum--acetylide
 complex moieties in their side chains: evaluation of oxygen sensing and
 TTA--UC
;
_journal_issue                   33
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4829
_journal_page_last               4837
_journal_paper_doi               10.1039/D1PY00665G
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C49 H60 N2 O4 P2 Pt'
_chemical_formula_sum            'C49 H60 N2 O4 P2 Pt'
_chemical_formula_weight         998.02
_chemical_melting_point          438.15
_chemical_name_systematic        M1
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-10-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-29 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.688(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7636(3)
_cell_length_b                   23.5852(5)
_cell_length_c                   15.1155(3)
_cell_measurement_reflns_used    41552
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.725
_cell_volume                     4535.03(18)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43157
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.343
_exptl_absorpt_coefficient_mu    3.210
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: butanol'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.357
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         10375
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0253P)^2^+11.8905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9800
_reflns_number_total             10375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1py00665g3.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 1564317.cif.'
_cod_database_code               1564317
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.740
_shelx_estimated_absorpt_t_min   0.501
_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. Uiso/Uaniso restraints and constraints
Uanis(P003) \\sim Ueq, Uanis(C01G) \\sim Ueq, Uanis(C01J) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C01L) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
3. Rigid body (RIGU) restrains
 P002, C01H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00O(H00O), C014(H014)
4.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00S(H00E,H00F), C00V(H00H,H00I), C015(H01D,H01E), C016(H01F,
 H01G), C017(H01H,H01I), C019(H01J,H01K), C01C(H01O,H01P), C01F(H01U,H01V),
 C01G(H01W,H01X), C01H(H01Y,H), C01J(H01,HC)
4.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00G(H00G), C00K(H00K), C00Q(H00Q), C00U(H00U),
 C00W(H00W), C00X(H00X), C010(H010), C018(H018), C01D(H01Q)
4.d Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C01B(H01L,H01M,H01N), C01E(H01R,H01S,H01T), C01I(H01Z,
 HA,HB), C01K(H0AA,HD,HE), C01L(H1AA,HF,HG), C01M(H2AA,HH,HI)
;
_shelx_res_checksum              48925
_olex2_submission_special_instructions 'No special instructions were received'