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_7034586
_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 H45 Cl N5 O Pt, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C45 H48 Cl F3 N6 O4 Pt S'
_chemical_formula_weight         1056.49
_chemical_name_systematic        3bMeCN
_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             2015-03-14
_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                 95.4570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3112(8)
_cell_length_b                   14.7141(7)
_cell_length_c                   20.9907(8)
_cell_measurement_reflns_used    7438
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.12
_cell_volume                     4400.1(4)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_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, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24446
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.360
_exptl_absorpt_correction_T_max  0.8500
_exptl_absorpt_correction_T_min  0.4223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PROCESS-AUTO (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.858
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0997P)^2^+7.6215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                6451
_reflns_number_total             7438
_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               7034586
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4(0.032) H5(0.031) H31(0.041) H32(0.038) H34(0.031) H35(0.036)
 H38(0.031) H42(0.039) H40(0.042) H39(0.035) H3(0.039) H4A(0.04) H10(0.035)
 H8A(0.11) H8B(0.11) H8C(0.11) H7A(0.116) H7B(0.116) H7C(0.116) H9A(0.099)
 H9B(0.099) H9C(0.099) H13(0.03) H19(0.03) H16A(0.062) H16B(0.062) H16C(0.062)
 H17A(0.056) H17B(0.056) H17C(0.056) H18A(0.045) H18B(0.045) H18C(0.045)
 H22(0.035) H28(0.034) H29(0.03) H26A(0.064) H26B(0.064) H26C(0.064)
 H25A(0.056) H25B(0.056) H25C(0.056) H27A(0.059) H27B(0.059) H27C(0.059)
 H45A(0.305) H45B(0.305) H45C(0.305)
 Fixed X: H4(1.6034) H5(1.748) H31(1.3007) H32(1.461) H34(1.4841) H35(1.3247)
 H38(1.9092) H42(2.0516) H40(1.9119) H39(1.7701) H3(1.1083) H4A(1.0842)
 H10(0.8123) H8A(1.0057) H8B(1.0055) H8C(1.0736) H7A(0.9007) H7B(1.0111)
 H7C(0.9432) H9A(0.791) H9B(0.8373) H9C(0.8346) H13(0.6954) H19(0.651)
 H16A(0.5894) H16B(0.5759) H16C(0.4861) H17A(0.5156) H17B(0.5508) H17C(0.4482)
 H18A(0.4956) H18B(0.4283) H18C(0.5176) H22(0.7354) H28(0.9886) H29(1.0544)
 H26A(0.6927) H26B(0.7074) H26C(0.7747) H25A(0.7059) H25B(0.7979) H25C(0.7229)
 H27A(0.9156) H27B(0.8501) H27C(0.9251) H45A(0.752) H45B(0.8624) H45C(0.7941)
 Fixed Y: H4(0.2252) H5(0.2484) H31(0.1903) H32(0.171) H34(0.4292) H35(0.4499)
 H38(0.2475) H42(0.2941) H40(0.4681) H39(0.421) H3(0.1807) H4A(0.0512)
 H10(0.1179) H8A(0.0497) H8B(-0.059) H8C(-0.0069) H7A(-0.0984) H7B(-0.0946)
 H7C(-0.1478) H9A(-0.0115) H9B(-0.0637) H9C(0.045) H13(0.2169) H19(0.4444)
 H16A(0.3) H16B(0.4062) H16C(0.3416) H17A(0.2208) H17B(0.186) H17C(0.229)
 H18A(0.3852) H18B(0.3933) H18C(0.4585) H22(0.5466) H28(0.6165) H29(0.4975)
 H26A(0.5946) H26B(0.6812) H26C(0.5947) H25A(0.6963) H25B(0.7572) H25C(0.7833)
 H27A(0.6963) H27B(0.7836) H27C(0.7567) H45A(0.2306) H45B(0.2314) H45C(0.2972)
 Fixed Z: H4(0.1182) H5(0.1337) H31(0.0597) H32(0.0814) H34(0.1489)
 H35(0.1213) H38(0.1445) H42(0.1981) H40(0.3034) H39(0.2506) H3(-0.023) H4A(-
 0.0836) H10(-0.123) H8A(-0.229) H8B(-0.2315) H8C(-0.1787) H7A(-0.0876) H7B(-
 0.0941) H7C(-0.1464) H9A(-0.1682) H9B(-0.2242) H9C(-0.2233) H13(-0.0978)
 H19(0.0061) H16A(-0.1706) H16B(-0.158) H16C(-0.1704) H17A(-0.0211) H17B(-
 0.087) H17C(-0.0862) H18A(-0.0013) H18B(-0.0664) H18C(-0.0542) H22(0.078)
 H28(0.1631) H29(0.1109) H26A(0.1817) H26B(0.2276) H26C(0.2392) H25A(0.0854)
 H25B(0.0819) H25C(0.1307) H27A(0.2338) H27B(0.2201) H27C(0.1714) H45A(-0.2547)
 H45B(-0.2614) H45C(-0.305)
;
_olex2_submission_special_instructions 'No special instructions were received'