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_7034584
_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         'C43 H45 F3 N5 O Pt, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C46 H48 F6 N6 O4 Pt S'
_chemical_formula_weight         1090.05
_chemical_name_systematic        3cMeCN
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-03-13
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_audit_update_record
;
2015-03-17 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.4312(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.39499(12)
_cell_length_b                   14.86572(15)
_cell_length_c                   21.4413(2)
_cell_measurement_reflns_used    7249
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.55
_cell_measurement_theta_min      3.55
_cell_volume                     4567.67(7)
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23172
_diffrn_reflns_theta_full        61.50
_diffrn_reflns_theta_max         61.50
_diffrn_reflns_theta_min         3.55
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    6.811
_exptl_absorpt_correction_T_max  0.5491
_exptl_absorpt_correction_T_min  0.3736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PROCESS-AUTO (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.539
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7071
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+10.7138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                6216
_reflns_number_total             7071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00307e2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7034583--7034586.cif.'
_cod_database_code               7034584
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4(0.063) H5(0.061) H31(0.064) H32(0.06) H34(0.065) H35(0.069)
 H42(0.064) H41(0.073) H39(0.076) H38(0.068) H3(0.064) H4A(0.066) H10(0.057)
 H8A(0.164) H8B(0.164) H8C(0.164) H7A(0.164) H7B(0.164) H7C(0.164) H9A(0.164)
 H9B(0.164) H9C(0.164) H13(0.051) H19(0.051) H16A(0.087) H16B(0.087)
 H16C(0.087) H18A(0.103) H18B(0.103) H18C(0.103) H17A(0.099) H17B(0.099)
 H17C(0.099) H22(0.057) H28(0.063) H29(0.058) H25A(0.118) H25B(0.118)
 H25C(0.118) H26A(0.109) H26B(0.109) H26C(0.109) H27A(0.106) H27B(0.106)
 H27C(0.106) H46A(0.272) H46B(0.272) H46C(0.272)
 Fixed X: H4(1.0962) H5(1.237) H31(0.8157) H32(0.9741) H34(0.9558) H35(0.7983)
 H42(1.3982) H41(1.5395) H39(1.4009) H38(1.2585) H3(0.5982) H4A(0.5787)
 H10(0.3065) H8A(0.4015) H8B(0.4455) H8C(0.5104) H7A(0.5) H7B(0.5014)
 H7C(0.568) H9A(0.2879) H9B(0.332) H9C(0.337) H13(0.1906) H19(0.1529) H16A(-
 0.0062) H16B(0.0222) H16C(-0.0692) H18A(0.0106) H18B(-0.0545) H18C(0.0463)
 H17A(0.0908) H17B(-0.0106) H17C(0.0807) H22(0.2351) H28(0.4897) H29(0.5522)
 H25A(0.427) H25B(0.352) H25C(0.4167) H26A(0.193) H26B(0.2736) H26C(0.2095)
 H27A(0.2106) H27B(0.2273) H27C(0.3022) H46A(0.365) H46B(0.2567) H46C(0.3342)
 Fixed Y: H4(0.2769) H5(0.2563) H31(0.0569) H32(0.076) H34(0.3305) H35(0.3121)
 H42(0.2532) H41(0.2002) H39(0.0307) H38(0.0797) H3(0.328) H4A(0.4485)
 H10(0.3831) H8A(0.6035) H8B(0.6424) H8C(0.5906) H7A(0.5491) H7B(0.4421)
 H7C(0.5035) H9A(0.5123) H9B(0.4501) H9C(0.5573) H13(0.2856) H19(0.0552)
 H16A(0.1125) H16B(0.04) H16C(0.1005) H18A(0.2745) H18B(0.2634) H18C(0.309)
 H17A(0.1956) H17B(0.1513) H17C(0.0906) H22(-0.0425) H28(-0.1133) H29(0.0069)
 H25A(-0.2518) H25B(-0.2758) H25C(-0.1888) H26A(-0.0951) H26B(-0.0927) H26C(-
 0.1802) H27A(-0.1947) H27B(-0.2795) H27C(-0.2552) H46A(0.2708) H46B(0.2511)
 H46C(0.188)
 Fixed Z: H4(0.1222) H5(0.1405) H31(0.1204) H32(0.1492) H34(0.0829)
 H35(0.0556) H42(0.1457) H41(0.1947) H39(0.2984) H38(0.2491) H3(-0.017) H4A(-
 0.0833) H10(-0.1171) H8A(-0.0929) H8B(-0.1531) H8C(-0.1) H7A(-0.2321) H7B(-
 0.2242) H7C(-0.1778) H9A(-0.1675) H9B(-0.218) H9C(-0.2237) H13(-0.0913)
 H19(0.0043) H16A(-0.0026) H16B(-0.0527) H16C(-0.0677) H18A(-0.0224) H18B(-
 0.0867) H18C(-0.0867) H17A(-0.1665) H17B(-0.167) H17C(-0.1523) H22(0.0774)
 H28(0.1549) H29(0.1054) H25A(0.1669) H25B(0.2149) H25C(0.2264) H26A(0.1741)
 H26B(0.2308) H26C(0.2195) H27A(0.0811) H27B(0.1267) H27C(0.0787) H46A(-0.2507)
 H46B(-0.2694) H46C(-0.2957)
;