Structural modifications to platinum(II) pincer complexes resulting in changes in their vapochromic and solvatochromic properties.
Bryant, Mathew J.; Fuertes, Sara; Hatcher, Lauren E.; Thomas, Lynne H.; Raithby, Paul R.; Faraday discussions 244 (2023) 411–433; doi:10.1039/d3fd00025g

data_1568457
_publ_section_title
;
 Structural modifications to platinum(II) pincer complexes resulting in
 changes in their vapochromic and solvatochromic properties.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              411
_journal_page_last               433
_journal_paper_doi               10.1039/d3fd00025g
_journal_volume                  244
_journal_year                    2023
_chemical_formula_moiety         '0.5(C38 H26 N6 O2 Pt2), 7(O)'
_chemical_formula_sum            'C19 H13 N3 O8 Pt'
_chemical_formula_weight         606.41
_chemical_name_systematic        'Cyano[acetyl 3,5-di(2-pyridyl)phenyl]platinum'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-01-29
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-29 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   35.828(2)
_cell_length_b                   18.4081(9)
_cell_length_c                   6.6356(3)
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_cell_measurement_temperature    150.15
_cell_measurement_theta_max      71.876
_cell_measurement_theta_min      4.85
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_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2002  (Burla et al.,  2007)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  SuperNova
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8374
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         71.876
_diffrn_reflns_theta_min         4.805
_exptl_absorpt_coefficient_mu    11.789
_exptl_absorpt_process_details   multi-scans
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water/methanol/acetone'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
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_exptl_transmission_factor_min   0.66349
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_refine_ls_extinction_coef       0.00011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1695P)^2^+63.0223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1533
_reflns_number_total             2305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3fd00025g2.cif
_cod_data_source_block           2_green
_cod_depositor_comments
'Adding full bibliography for 1568457--1568459.cif.'
_cod_original_cell_volume        4376.4(4)
_cod_database_code               1568457
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.385
_shelx_estimated_absorpt_t_min   0.201
_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. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) O5(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              17572
_olex2_exptl_crystal_mounting_method 'Mounted with oil'
_olex2_submission_original_sample_id 2_green
_olex2_submission_special_instructions 'No special instructions were received'