Regulation of intra- and intermolecular Pt‒Pt and π‒π interactions of a U-shaped diplatinum complex to achieve pseudo-polymorphic emissions in solution and crystalline states
Gong, Zhong-Liang; Zhong, Yu-Wu; Yao, Jiannian; Journal of Materials Chemistry C 5 (2017) 7222–; doi:10.1039/C7TC02282D

data_7236829
_publ_section_title
;
 Regulation of intra- and intermolecular Pt--Pt and \p--\p interactions of
 a U-shaped diplatinum complex to achieve pseudo-polymorphic emissions in
 solution and crystalline states
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7222
_journal_paper_doi               10.1039/C7TC02282D
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C35 H26 Cl2 N6 O Pt2, C6 H5 Cl, C6 H7 Cl'
_chemical_formula_sum            'C43 H0 Cl N0 O0 Pt2'
_chemical_formula_weight         942.06
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2015-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2017-04-05 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                66.28(3)
_cell_angle_beta                 84.01(3)
_cell_angle_gamma                76.94(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5256(17)
_cell_length_b                   16.023(3)
_cell_length_c                   17.850(4)
_cell_measurement_reflns_used    8048
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      1.2463
_cell_volume                     2174.4(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 40.0181
	          2theta: -20.2353
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 40.0181
	          2theta: -20.2353
scan:
	Number of images: 330
	           Slice: -110.0000 - 55.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 40.0181
	          2theta: -20.2353
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0589
_diffrn_orient_matrix_UB_12      0.0826
_diffrn_orient_matrix_UB_13      -0.0650
_diffrn_orient_matrix_UB_21      -0.0044
_diffrn_orient_matrix_UB_22      0.0268
_diffrn_orient_matrix_UB_23      0.0641
_diffrn_orient_matrix_UB_31      0.0525
_diffrn_orient_matrix_UB_32      0.0139
_diffrn_orient_matrix_UB_33      -0.0282
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28469
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         1.246
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    6.510
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5616
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       rod
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         6.638
_refine_diff_density_min         -2.501
_refine_diff_density_rms         0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.604
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         9957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.604
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.272
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2234
_refine_ls_wR_factor_ref         0.2286
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9147
_reflns_number_total             9957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc02282d2.cif
_cod_data_source_block           mx4090
_cod_original_cell_volume        2174.4(9)
_cod_database_code               7236829
_diffrn_number_total             9957
_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.a Ternary CH refined with riding coordinates:
 C47(H46B)
2.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16), C21(H21), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C43(H43), C44(H44), C45(H45), C46(H46A)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
;
_shelx_res_checksum              15660
_shelx_hkl_checksum              88590
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'