A colorimetric/luminescent benzene compound sensor based on a bis(σ-acetylide) platinum(ii) complex: enhancing selectivity and reversibility through dual-recognition sites strategy
Ni, Jun; Kang, Jia-Jia; Wang, Hui-Hui; Gai, Xu-Qiao; Zhang, Xiao-Xin; Jia, Ting; Xu, Liang; Pan, Yu-Zhen; Zhang, Jian-Jun; RSC Adv. 5 (2015) 65613–; doi:10.1039/C5RA13987B

data_7221711
_publ_section_title
;
 A colorimetric/luminescent benzene compound sensor based on a
 bis(\s-acetylide) platinum(ii) complex: enhancing selectivity and
 reversibility through dual-recognition sites strategy
;
_journal_issue                   80
_journal_name_full               'RSC Adv.'
_journal_page_first              65613
_journal_paper_doi               10.1039/C5RA13987B
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C41 H35 Cl2 N2 Pt Si2'
_chemical_formula_weight         877.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc14dvr4
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-19 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.687(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.638(3)
_cell_length_b                   10.9657(16)
_cell_length_c                   19.312(3)
_cell_measurement_reflns_used    6344
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.15
_cell_volume                     4246.4(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0816
_diffrn_reflns_av_sigmaI/netI    0.1141
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25213
_diffrn_reflns_theta_full        24.39
_diffrn_reflns_theta_max         24.39
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    3.514
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.994
_refine_diff_density_min         -2.261
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6879
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0691
_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^)+(0.0944P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1780
_reflns_number_gt                3990
_reflns_number_total             6879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra13987b3.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        4246.3(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7221711