Room-temperature luminescence from Pd(ii) and Pt(ii) complexes: from mechanochromic crystals to flexible polymer matrices
Gutierrez Suburu, Matias E.; Maisuls, Iván; Kösters, Jutta; Strassert, Cristian A.; Dalton Transactions  (2022) –; doi:10.1039/D2DT01693A

data_7711032
_publ_section_title
;
 Room-temperature luminescence from Pd(ii) and Pt(ii) complexes: from
 mechanochromic crystals to flexible polymer matrices
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01693A
_journal_year                    2022
_chemical_formula_sum            'C31.5 H26 Cl N3 O3 Pd'
_chemical_formula_weight         636.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                107.6190(10)
_cell_angle_beta                 104.4560(10)
_cell_angle_gamma                92.1000(10)
_cell_formula_units_Z            4
_cell_length_a                   13.3761(6)
_cell_length_b                   14.5201(7)
_cell_length_c                   14.6042(7)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.08
_cell_measurement_theta_min      2.44
_cell_volume                     2598.4(2)
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_collection       'APEX2 v2012.2-0'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc.)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Photon 100 CMOS-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27737
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         2.034
_diffrn_source                   MoK\a
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       plate
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         13047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+2.3506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11966
_reflns_number_total             13047
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01693a2.cif
_cod_data_source_block           Ve32_sadp-1_a
_cod_depositor_comments
;

2024-11-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C63 H52 Cl2 N6 O6 Pd2'
_cod_original_formula_weight         1272.80
_cod_original_formula_units_Z            2
_cod_database_code               7711032
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              92653
_shelx_hkl_checksum              4247