Synthesis, characterization, photophysics, and anion binding properties of platinum(ii) acetylide complexes with urea group.
Zhang, Zhi-Hui; Liu, Jiewei; Wan, Li-Qi; Jiang, Fang-Ru; Lam, Chi-Keung; Ye, Bao-Hui; Qiao, Zhengping; Chao, Hsiu-Yi; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7785–7796; doi:10.1039/c5dt00307e

data_7034585
_publ_section_title
;
 Synthesis, characterization, photophysics, and anion binding properties
 of platinum(ii) acetylide complexes with urea group.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7785
_journal_page_last               7796
_journal_paper_doi               10.1039/c5dt00307e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C42 H46 N5 O Pt, C F3 O3 S'
_chemical_formula_sum            'C43 H46 F3 N5 O4 Pt S'
_chemical_formula_weight         981.00
_chemical_name_systematic        3a
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4813)
;
_audit_update_record
;
2015-03-17 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                88.269(3)
_cell_angle_beta                 87.144(2)
_cell_angle_gamma                79.980(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3035(3)
_cell_length_b                   12.0230(5)
_cell_length_c                   20.6666(5)
_cell_measurement_reflns_used    9422
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.623
_cell_measurement_theta_min      1.719
_cell_volume                     2273.05(13)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Gemini S Ultra CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.623
_diffrn_reflns_theta_min         1.719
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  0.7410
_exptl_absorpt_correction_T_min  0.4480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.387
_refine_diff_density_min         -2.018
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         9422
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0854P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7842
_reflns_number_total             9422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00307e2.cif
_cod_data_source_block           EXP_873_SQ_D
_cod_depositor_comments
'Adding full bibliography for 7034583--7034586.cif.'
_cod_original_cell_volume        2273.04(14)
_cod_database_code               7034585
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.741
_shelx_estimated_absorpt_t_min   0.448
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H5(0.12) H4(0.079) H13(0.066) H35(0.063) H32(0.076) H19(0.069)
 H10(0.058) H29(0.059) H34(0.062) H28(0.07) H7A(0.098) H7B(0.098) H7C(0.098)
 H3(0.055) H9A(0.11) H9B(0.11) H9C(0.11) H8A(0.121) H8B(0.121) H8C(0.121)
 H4A(0.059) H31(0.067) H22(0.065) H38(0.17) H39(0.211) H42(0.195) H40(0.244)
 H41(0.243) H16A(0.208) H16B(0.208) H16C(0.208) H17A(0.22) H17B(0.22)
 H17C(0.22) H18A(0.184) H18B(0.184) H18C(0.184) H16D(0.13) H16E(0.13)
 H16F(0.13) H17D(0.14) H17E(0.14) H17F(0.14) H18D(0.185) H18E(0.185)
 H18F(0.185) H25A(0.146) H25B(0.146) H25C(0.146) H26A(0.158) H26B(0.158)
 H26C(0.158) H27A(0.193) H27B(0.193) H27C(0.193) H25D(0.214) H25E(0.214)
 H25F(0.214) H26D(0.177) H26E(0.177) H26F(0.177) H27D(0.216) H27E(0.216)
 H27F(0.216)
 Fixed X: H5(0.8615) H4(0.8103) H13(0.2851) H35(0.6785) H32(0.6191)
 H19(0.5231) H10(0.1758) H29(0.6396) H34(0.7604) H28(0.759) H7A(0.1746)
 H7B(0.0075) H7C(0.0958) H3(0.342) H9A(-0.0392) H9B(-0.0807) H9C(0.0832) H8A(-
 0.0769) H8B(-0.1788) H8C(-0.1385) H4A(0.178) H31(0.5319) H22(0.6491)
 H38(0.6039) H39(0.622) H42(1.0075) H40(0.8132) H41(1.0094) H16A(0.3788)
 H16B(0.5192) H16C(0.5118) H17A(0.1692) H17B(0.202) H17C(0.1788) H18A(0.3928)
 H18B(0.5491) H18C(0.4319) H16D(0.2299) H16E(0.3636) H16F(0.3842) H17D(0.2169)
 H17E(0.3321) H17F(0.2157) H18D(0.6044) H18E(0.5689) H18F(0.5338) H25A(0.6627)
 H25B(0.7545) H25C(0.6189) H26A(0.902) H26B(1.0016) H26C(0.9833) H27A(0.7763)
 H27B(0.9369) H27C(0.8904) H25D(0.754) H25E(0.8921) H25F(0.7304) H26D(1.0059)
 H26E(0.9703) H26F(1.0149) H27D(0.6357) H27E(0.7944) H27F(0.7354)
 Fixed Y: H5(-0.2642) H4(-0.1863) H13(0.637) H35(-0.0262) H32(0.0895)
 H19(0.3687) H10(0.6879) H29(0.0684) H34(-0.1505) H28(-0.0534) H7A(0.8591)
 H7B(0.9037) H7C(0.7931) H3(0.4433) H9A(0.7937) H9B(0.9004) H9C(0.8654)
 H8A(0.6637) H8B(0.7778) H8C(0.6743) H4A(0.6067) H31(0.2128) H22(0.1843) H38(-
 0.1602) H39(-0.2092) H42(-0.3399) H40(-0.3276) H41(-0.3951) H16A(0.5013)
 H16B(0.5605) H16C(0.4438) H17A(0.648) H17B(0.6649) H17C(0.5438) H18A(0.7319)
 H18B(0.6697) H18C(0.7331) H16D(0.5059) H16E(0.5243) H16F(0.4236) H17D(0.6927)
 H17E(0.7534) H17F(0.6962) H18D(0.5752) H18E(0.5576) H18F(0.681) H25A(0.0451)
 H25B(-0.075) H25C(-0.0685) H26A(0.1008) H26B(0.022) H26C(-0.0222) H27A(-0.191)
 H27B(-0.1835) H27C(-0.1452) H25D(0.1021) H25E(0.0097) H25F(-0.0177)
 H26D(0.0161) H26E(-0.0767) H26F(-0.1123) H27D(-0.1167) H27E(-0.1903) H27F(-
 0.1629)
 Fixed Z: H5(0.1929) H4(0.278) H13(0.7318) H35(0.4667) H32(0.2508) H19(0.8239)
 H10(0.6331) H29(0.5948) H34(0.3855) H28(0.6706) H7A(0.4777) H7B(0.462)
 H7C(0.4278) H3(0.4667) H9A(0.6186) H9B(0.5708) H9C(0.5936) H8A(0.4704)
 H8B(0.494) H8C(0.5441) H4A(0.4458) H31(0.3332) H22(0.8047) H38(0.0821) H39(-
 0.0268) H42(0.1037) H40(-0.0692) H41(-0.0038) H16A(0.94) H16B(0.9273)
 H16C(0.8934) H17A(0.8288) H17B(0.9028) H17C(0.8794) H18A(0.8026) H18B(0.8252)
 H18C(0.877) H16D(0.9041) H16E(0.946) H16F(0.8956) H17D(0.8117) H17E(0.846)
 H17F(0.889) H18D(0.8285) H18E(0.9043) H18F(0.8715) H25A(0.8703) H25B(0.8906)
 H25C(0.8451) H26A(0.8278) H26B(0.776) H26C(0.8493) H27A(0.778) H27B(0.7998)
 H27C(0.7279) H25D(0.8625) H25E(0.8812) H25F(0.8931) H26D(0.7762) H26E(0.7283)
 H26F(0.8008) H27D(0.8182) H27E(0.8272) H27F(0.7561)
;
_shelx_res_checksum              68952