#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:54:08 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/84/1568457.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568457
loop_
_publ_author_name
'Bryant, Mathew J.'
'Fuertes, Sara'
'Hatcher, Lauren E.'
'Thomas, Lynne H.'
'Raithby, Paul R.'
_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
_audit_creation_method
;
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
_cell_formula_units_Z            8
_cell_length_a                   35.828(2)
_cell_length_b                   18.4081(9)
_cell_length_c                   6.6356(3)
_cell_measurement_reflns_used    8374
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      71.876
_cell_measurement_theta_min      4.85
_cell_volume                     4376.3(4)
_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
_exptl_transmission_factor_max   1.00
_exptl_transmission_factor_min   0.66349
_refine_diff_density_max         2.533
_refine_diff_density_min         -2.134
_refine_diff_density_rms         0.319
_refine_ls_extinction_coef       0.00011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.1695P)²+63.0223P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_olex2_exptl_crystal_mounting_method 'Mounted with oil'
_olex2_submission_original_sample_id 2_green
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4735(10) 0.2769(11) 0.5000 0.096(10) Uani 1 2 d S T P . .
H1A H 0.4499 0.2580 0.4465 0.145 Uiso 0.5 1 calc R U P A -1
H1B H 0.4771 0.2594 0.6381 0.145 Uiso 0.5 1 calc R U P A -1
H1C H 0.4942 0.2603 0.4154 0.145 Uiso 0.5 1 calc R U P A -1
C2 C 0.4724(8) 0.3581(11) 0.5000 0.071(7) Uani 1 2 d S T P . .
C3 C 0.4325(6) 0.3900(10) 0.5000 0.060(5) Uani 1 2 d S T P . .
C4 C 0.4301(6) 0.4651(9) 0.5000 0.048(4) Uani 1 2 d S T P . .
H4 H 0.4524 0.4929 0.5000 0.057 Uiso 1 2 calc R U P . .
C5 C 0.3957(6) 0.5012(10) 0.5000 0.048(4) Uani 1 2 d S T P . .
C6 C 0.3649(7) 0.4561(10) 0.5000 0.059(5) Uani 1 2 d S T P . .
C7 C 0.3648(7) 0.3801(9) 0.5000 0.055(5) Uani 1 2 d S T P . .
C8 C 0.3994(6) 0.3495(9) 0.5000 0.051(5) Uani 1 2 d S T P . .
H8 H 0.4012 0.2980 0.5000 0.061 Uiso 1 2 calc R U P . .
N1 N 0.3485(5) 0.5913(7) 0.5000 0.044(3) Uani 1 2 d S T P . .
C9 C 0.3871(5) 0.5771(11) 0.5000 0.048(4) Uani 1 2 d S T P . .
C10 C 0.4104(6) 0.6328(9) 0.5000 0.053(5) Uani 1 2 d S T P . .
H10 H 0.4364 0.6228 0.5000 0.064 Uiso 1 2 calc R U P . .
C11 C 0.3993(5) 0.7047(10) 0.5000 0.053(5) Uani 1 2 d S T P . .
H11 H 0.4170 0.7431 0.5000 0.063 Uiso 1 2 calc R U P . .
C12 C 0.3627(6) 0.7184(9) 0.5000 0.055(5) Uani 1 2 d S T P . .
H12 H 0.3538 0.7670 0.5000 0.066 Uiso 1 2 calc R U P . .
C13 C 0.3368(7) 0.6587(10) 0.5000 0.056(5) Uani 1 2 d S T P . .
H13 H 0.3107 0.6683 0.5000 0.067 Uiso 1 2 calc R U P . .
N2 N 0.2996(6) 0.3959(9) 0.5000 0.061(5) Uani 1 2 d S T P . .
C14 C 0.3294(7) 0.3485(11) 0.5000 0.057(5) Uani 1 2 d S T P . .
C15 C 0.3216(8) 0.2728(12) 0.5000 0.072(7) Uani 1 2 d S T P . .
H15 H 0.3415 0.2388 0.5000 0.086 Uiso 1 2 calc R U P . .
C16 C 0.2853(9) 0.2485(13) 0.5000 0.084(8) Uani 1 2 d S T P . .
H16 H 0.2797 0.1980 0.5000 0.100 Uiso 1 2 calc R U P . .
C17 C 0.2589(9) 0.2966(16) 0.5000 0.094(10) Uani 1 2 d S T P . .
H17 H 0.2338 0.2798 0.5000 0.113 Uiso 1 2 calc R U P . .
C18 C 0.2651(7) 0.3747(14) 0.5000 0.073(6) Uani 1 2 d S T P . .
H18 H 0.2450 0.4084 0.5000 0.087 Uiso 1 2 calc R U P . .
C19 C 0.2634(7) 0.5505(12) 0.5000 0.064(6) Uani 1 2 d S T P . .
N3 N 0.2336(7) 0.5733(11) 0.5000 0.087(6) Uani 1 2 d S T P . .
O1 O 0.4987(5) 0.3957(11) 0.5000 0.110(9) Uani 1 2 d S T P . .
Pt01 Pt 0.31555(2) 0.50219(4) 0.5000 0.0500(5) Uani 1 2 d S T P . .
O2 O 0.1717(9) 0.5911(17) 0.803(5) 0.256(17) Uani 1 1 d . . . . .
O3 O 0.4376(3) 0.0941(6) 0.2372(15) 0.058(2) Uiso 1 1 d . . . . .
O4 O 0.4365(3) 0.0924(5) 0.3885(17) 0.062(2) Uiso 1 1 d . . . . .
O5 O 0.4462(5) 0.0925(9) 0.106(3) 0.051(4) Uiso 0.5 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0179 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0181 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0495 0.0323 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.4814 6.9357 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C3 114(2) . . ?
O1 C2 C1 125(3) . . ?
O1 C2 C3 121.4(19) . . ?
C4 C3 C2 116(2) . . ?
C4 C3 C8 118.6(19) . . ?
C8 C3 C2 125.5(18) . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122(2) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C9 130.9(18) . . ?
C6 C5 C4 114.6(17) . . ?
C6 C5 C9 114.5(18) . . ?
C5 C6 C7 127(2) . . ?
C5 C6 Pt01 117.4(13) . . ?
C7 C6 Pt01 115.4(19) . . ?
C8 C7 C6 114(2) . . ?
C8 C7 C14 130.9(17) . . ?
C14 C7 C6 115(2) . . ?
C3 C8 H8 118.3 . . ?
C7 C8 C3 123.4(16) . . ?
C7 C8 H8 118.3 . . ?
C9 N1 Pt01 115.0(12) . . ?
C13 N1 C9 119.6(17) . . ?
C13 N1 Pt01 125.5(15) . . ?
N1 C9 C5 113.3(17) . . ?
C10 C9 C5 128.3(19) . . ?
C10 C9 N1 118.4(18) . . ?
C9 C10 H10 118.0 . . ?
C9 C10 C11 124(2) . . ?
C11 C10 H10 118.0 . . ?
C10 C11 H11 121.2 . . ?
C12 C11 C10 117.6(19) . . ?
C12 C11 H11 121.2 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(18) . . ?
C13 C12 H12 120.3 . . ?
N1 C13 C12 121(2) . . ?
N1 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C14 N2 Pt01 113.0(14) . . ?
C18 N2 C14 123(2) . . ?
C18 N2 Pt01 123.8(18) . . ?
C7 C14 C15 126(2) . . ?
N2 C14 C7 116.0(18) . . ?
N2 C14 C15 118(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118(2) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 H17 117.9 . . ?
C16 C17 C18 124(3) . . ?
C18 C17 H17 117.9 . . ?
N2 C18 C17 116(3) . . ?
N2 C18 H18 121.8 . . ?
C17 C18 H18 121.8 . . ?
N3 C19 Pt01 176(2) . . ?
C6 Pt01 N1 79.9(7) . . ?
C6 Pt01 N2 80.6(8) . . ?
C6 Pt01 C19 179.8(8) . . ?
N1 Pt01 N2 160.5(7) . . ?
N1 Pt01 C19 100.3(7) . . ?
N2 Pt01 C19 99.1(8) . . ?
O5 O3 O4 162.2(19) . . ?
O3 O4 O4 177.2(9) . 10_556 ?
O3 O5 O5 160.4(13) . 10 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.49(3) . ?
C2 C3 1.55(3) . ?
C2 O1 1.17(3) . ?
C3 C4 1.38(2) . ?
C3 C8 1.40(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.40(3) . ?
C5 C6 1.38(3) . ?
C5 C9 1.43(2) . ?
C6 C7 1.40(2) . ?
C6 Pt01 1.96(2) . ?
C7 C8 1.36(3) . ?
C7 C14 1.40(3) . ?
C8 H8 0.9500 . ?
N1 C9 1.41(2) . ?
N1 C13 1.31(2) . ?
N1 Pt01 2.022(14) . ?
C9 C10 1.32(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.38(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.34(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.44(3) . ?
C13 H13 0.9500 . ?
N2 C14 1.38(3) . ?
N2 C18 1.29(3) . ?
N2 Pt01 2.038(16) . ?
C14 C15 1.42(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.38(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.30(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.46(3) . ?
C18 H18 0.9500 . ?
C19 N3 1.15(3) . ?
C19 Pt01 2.07(3) . ?
O3 O4 1.005(12) . ?
O3 O5 0.927(19) . ?
O4 O4 1.48(2) 10_556 ?
O5 O5 1.40(4) 10 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 180.0 . . . . ?
C1 C2 C3 C8 0.0 . . . . ?
C2 C3 C4 C5 180.0 . . . . ?
C2 C3 C8 C7 180.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C9 180.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 Pt01 180.0 . . . . ?
C4 C5 C9 N1 180.0 . . . . ?
C4 C5 C9 C10 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C6 C7 C14 180.0 . . . . ?
C5 C9 C10 C11 180.0 . . . . ?
C6 C5 C9 N1 0.0 . . . . ?
C6 C5 C9 C10 180.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C6 C7 C14 N2 0.0 . . . . ?
C6 C7 C14 C15 180.0 . . . . ?
C7 C14 C15 C16 180.0 . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C8 C7 C14 N2 180.0 . . . . ?
C8 C7 C14 C15 0.0 . . . . ?
N1 C9 C10 C11 0.0 . . . . ?
C9 C5 C6 C7 180.0 . . . . ?
C9 C5 C6 Pt01 0.0 . . . . ?
C9 N1 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 N1 0.0 . . . . ?
C13 N1 C9 C5 180.0 . . . . ?
C13 N1 C9 C10 0.0 . . . . ?
N2 C14 C15 C16 0.0 . . . . ?
C14 C7 C8 C3 180.0 . . . . ?
C14 N2 C18 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 N2 0.0 . . . . ?
C18 N2 C14 C7 180.0 . . . . ?
C18 N2 C14 C15 0.0 . . . . ?
O1 C2 C3 C4 0.0 . . . . ?
O1 C2 C3 C8 180.0 . . . . ?
Pt01 C6 C7 C8 180.0 . . . . ?
Pt01 C6 C7 C14 0.0 . . . . ?
Pt01 N1 C9 C5 0.0 . . . . ?
Pt01 N1 C9 C10 180.0 . . . . ?
Pt01 N1 C13 C12 180.0 . . . . ?
Pt01 N2 C14 C7 0.0 . . . . ?
Pt01 N2 C14 C15 180.0 . . . . ?
Pt01 N2 C18 C17 180.0 . . . . ?
O4 O3 O5 O5 174(3) . . . 10 ?
