Photo-isomerisation of alkenyl complexes of platinum(ii): structural, spectroscopic, kinetic and computational investigations.
Barone, Carmen R.; Coletti, Cecilia; McQuitty, Ruth J.; Farrer, Nicola J.; Lorusso, Giuseppe; Maresca, Luciana; Marrone, Alessandro; Natile, Giovanni; Pacifico, Concetta; Parsons, Simon; Re, Nazzareno; Sadler, Peter J.; White, Fraser J.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6840–6851; doi:10.1039/c3dt32354d

data_7021170
_publ_section_title
;
 Photo-isomerisation of alkenyl complexes of platinum(ii): structural,
 spectroscopic, kinetic and computational investigations.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6840
_journal_page_last               6851
_journal_paper_doi               10.1039/c3dt32354d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C14 H22 Cl N3 O2 Pt'
_chemical_formula_sum            'C14 H22 Cl N3 O2 Pt'
_chemical_formula_weight         494.88
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-09-11 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.4263(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.2807(7)
_cell_length_b                   8.1215(2)
_cell_length_c                   15.6844(4)
_cell_measurement_reflns_used    5303
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.62
_cell_volume                     3445.89(15)
_computing_cell_refinement       'SAINT-IRIX package'
_computing_data_collection       'SAINT-IRIX package'
_computing_data_reduction        'SAINT-IRIX package'
_computing_molecular_graphics    'Mercury, Ortep for Window'
_computing_publication_material  'WinGX, PARST97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BrukerAXS X8 APEX CCD system'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32586
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    8.306
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; G. M. Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.026
_refine_diff_density_max         7.764
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+20.2848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                3364
_reflns_number_total             4290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32354d.txt
_cod_data_source_block           E2c
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7021170