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_7034583
_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, C4 H8 O, C3 H7 N O'
_chemical_formula_sum            'C50 H61 F3 N6 O6 Pt S'
_chemical_formula_weight         1126.19
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-03-17 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.253(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1155(3)
_cell_length_b                   29.9363(5)
_cell_length_c                   15.1278(4)
_cell_measurement_reflns_used    7758
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      ?1.359
_cell_measurement_theta_min      23.765
_cell_volume                     5078.1(2)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.996
_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  0.0659
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.844
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27099
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         23.765
_diffrn_reflns_theta_min         1.359
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.868
_exptl_absorpt_correction_T_max  0.8467
_exptl_absorpt_correction_T_min  0.5977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.492
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         7758
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0545
_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^)+(0.1010P)^2^+2.2539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7006
_reflns_number_total             7758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00307e2.cif
_cod_data_source_block           P
_cod_depositor_comments
'Adding full bibliography for 7034583--7034586.cif.'
_cod_database_code               7034583
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.847
_shelx_estimated_absorpt_t_min   0.598
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H19(0.055) H22(0.057) H34(0.074) H13(0.057) H26A(0.16) H26B(0.16)
 H26C(0.16) H31(0.078) H35(0.073) H38(0.077) H32(0.078) H3(0.077) H5(0.07)
 H18A(0.1) H18B(0.1) H18C(0.1) H17A(0.106) H17B(0.106) H17C(0.106) H29(0.063)
 H28(0.066) H16A(0.122) H16B(0.122) H16C(0.122) H4(0.067) H4A(0.087) H39(0.086)
 H10(0.066) H41(0.093) H42(0.078) H40(0.092) H27A(0.137) H27B(0.137)
 H27C(0.137) H25A(0.159) H25B(0.159) H25C(0.159) H47A(0.13) H47B(0.13)
 H44A(0.161) H44B(0.161) H46A(0.173) H46B(0.173) H45A(0.202) H45B(0.202)
 H50A(0.364) H50B(0.364) H50C(0.364) H48A(0.33) H48B(0.33) H48C(0.33)
 H49(0.173) H7A(0.178) H7B(0.178) H7C(0.178) H8A(0.174) H8B(0.174) H8C(0.174)
 H9A(0.187) H9B(0.187) H9C(0.187) H7AA(0.19) H7AB(0.19) H7AC(0.19) H8AA(0.176)
 H8AB(0.176) H8AC(0.176) H9AA(0.155) H9AB(0.155) H9AC(0.155)
 Fixed X: H19(0.6609) H22(0.7) H34(0.3322) H13(0.5277) H26A(0.909)
 H26B(0.9545) H26C(0.9089) H31(0.3413) H35(0.3835) H38(0.1485) H32(0.2817)
 H3(0.3611) H5(0.2627) H18A(0.8171) H18B(0.8077) H18C(0.8146) H17A(0.654)
 H17B(0.5272) H17C(0.63) H29(0.5407) H28(0.6432) H16A(0.621) H16B(0.5138)
 H16C(0.6316) H4(0.2784) H4A(0.3146) H39(0.0748) H10(0.4436) H41(0.1533)
 H42(0.2278) H40(0.0786) H27A(0.7837) H27B(0.6729) H27C(0.8007) H25A(0.7984)
 H25B(0.6702) H25C(0.7794) H47A(0.3436) H47B(0.305) H44A(0.62) H44B(0.5106)
 H46A(0.3708) H46B(0.4445) H45A(0.5263) H45B(0.5994) H50A(0.9908) H50B(1.0953)
 H50C(0.9929) H48A(1.2253) H48B(1.134) H48C(1.2359) H49(1.048) H7A(0.1714)
 H7B(0.1906) H7C(0.1993) H8A(0.3962) H8B(0.3823) H8C(0.496) H9A(0.3523)
 H9B(0.3705) H9C(0.475) H7AA(0.1849) H7AB(0.2895) H7AC(0.2719) H8AA(0.4965)
 H8AB(0.4501) H8AC(0.5147) H9AA(0.2558) H9AB(0.2091) H9AC(0.3294)
 Fixed Y: H19(0.3875) H22(0.4446) H34(0.4157) H13(0.262) H26A(0.4838)
 H26B(0.5172) H26C(0.4697) H31(0.2819) H35(0.4136) H38(0.2562) H32(0.2837)
 H3(0.2542) H5(0.365) H18A(0.3167) H18B(0.2925) H18C(0.3448) H17A(0.3885)
 H17B(0.3679) H17C(0.3593) H29(0.4235) H28(0.4877) H16A(0.2819) H16B(0.2797)
 H16C(0.2535) H4(0.3817) H4A(0.1823) H39(0.2275) H10(0.2057) H41(0.3394)
 H42(0.3693) H40(0.2677) H27A(0.5405) H27B(0.5578) H27C(0.5758) H25A(0.5586)
 H25B(0.5377) H25C(0.5103) H47A(0.2159) H47B(0.1668) H44A(0.1523) H44B(0.1197)
 H46A(0.1483) H46B(0.1929) H45A(0.1145) H45B(0.1593) H50A(0.5543) H50B(0.5252)
 H50C(0.5026) H48A(0.5022) H48B(0.4709) H48C(0.4941) H49(0.588) H7A(0.146)
 H7B(0.134) H7C(0.0967) H8A(0.0746) H8B(0.1111) H8C(0.1106) H9A(0.1419)
 H9B(0.0927) H9C(0.1273) H7AA(0.1233) H7AB(0.1229) H7AC(0.0824) H8AA(0.1207)
 H8AB(0.0821) H8AC(0.1234) H9AA(0.1673) H9AB(0.1189) H9AC(0.1259)
 Fixed Z: H19(0.2806) H22(0.3939) H34(0.9114) H13(0.2293) H26A(0.6295)
 H26B(0.5709) H26C(0.5297) H31(0.7675) H35(0.7802) H38(1.1315) H32(0.8948)
 H3(0.5519) H5(1.1462) H18A(0.1582) H18B(0.247) H18C(0.2449) H17A(0.1333)
 H17B(0.0789) H17C(0.0419) H29(0.621) H28(0.6231) H16A(0.0419) H16B(0.0757)
 H16C(0.1318) H4(1.0218) H4A(0.4979) H39(1.24) H10(0.2973) H41(1.3889)
 H42(1.2823) H40(1.3674) H27A(0.6455) H27B(0.5587) H27C(0.5751) H25A(0.4292)
 H25B(0.3879) H25C(0.386) H47A(0.0388) H47B(0.0525) H44A(0.1788) H44B(0.1538)
 H46A(-0.0597) H46B(-0.0468) H45A(0.0234) H45B(0.038) H50A(0.8646) H50B(0.9342)
 H50C(0.8484) H48A(0.7801) H48B(0.8004) H48C(0.8853) H49(0.7436) H7A(0.2742)
 H7B(0.3799) H7C(0.3102) H8A(0.4258) H8B(0.4951) H8C(0.4693) H9A(0.2253)
 H9B(0.2635) H9C(0.3028) H7AA(0.3663) H7AB(0.4668) H7AC(0.3972) H8AA(0.3383)
 H8AB(0.3851) H8AC(0.4464) H9AA(0.2287) H9AB(0.233) H9AC(0.2186)
;
_shelx_res_checksum              45426
_olex2_submission_special_instructions 'No special instructions were received'