Subtle C‒H···Hal (Hal = Cl, Br) Bonding as Predominant Synthon in the Assembly of Supramolecular Architectures Based on Luminescent Tin(IV) Complexes. Crystallography, Hirshfeld Surfaces, DFT Calculations, and Fluorescence
Guzmán-Percástegui, Edmundo; Alvarado-Rodríguez, José G.; Cruz-Borbolla, Julián; Andrade-López, Noemí; Vázquez-García, Rosa A.; Nava-Galindo, Rigo N.; Pandiyan, Thangarasu; Crystal Growth & Design 14 (2014) 3742–; doi:10.1021/cg401818k

data_4511532
_publ_contact_author             'Jose Guadalupe Alvarado Rodriguez'
_publ_section_title
;
 Subtle C--H&#x00B7;&#x00B7;&#x00B7;Hal (Hal = Cl, Br) Bonding as
 Predominant Synthon in the Assembly of Supramolecular Architectures Based
 on Luminescent Tin(IV) Complexes. Crystallography, Hirshfeld Surfaces,
 DFT Calculations, and Fluorescence
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3742
_journal_paper_doi               10.1021/cg401818k
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C12 H9 Cl3 N2 O Sn'
_chemical_formula_sum            'C12 H9 Cl3 N2 O Sn'
_chemical_formula_weight         422.25
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                72.212(12)
_cell_angle_beta                 87.797(11)
_cell_angle_gamma                74.341(11)
_cell_formula_units_Z            2
_cell_length_a                   7.1208(9)
_cell_length_b                   8.4113(11)
_cell_length_c                   13.020(2)
_cell_measurement_reflns_used    2965
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3110
_cell_measurement_theta_min      2.9684
_cell_volume                     714.17(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3659
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -36.00   55.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8616   57.0000   90.0000 91

  2 omega  -85.00   15.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8616  -57.0000  -60.0000 100

  3 omega  -13.00   77.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       12.4241   77.0000 -150.0000 90

  4 omega  -87.00   15.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8616  -37.0000  150.0000 102

  5 omega  -99.00  -53.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8616  178.0000   90.0000 46

  6 omega  -25.00   54.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       12.4241  -99.0000    0.0000 79

  7 omega  -14.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       12.4241   37.0000   60.0000 103

  8 omega  -17.00   86.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       12.4241   57.0000  150.0000 103

  9 omega   32.00  101.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       12.4241 -178.0000   30.0000 69

 10 omega  -25.00   23.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       12.4241  -99.0000 -120.0000 48
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0855891000
_diffrn_orient_matrix_UB_12      0.0277020000
_diffrn_orient_matrix_UB_13      0.0002804000
_diffrn_orient_matrix_UB_21      -0.0456005000
_diffrn_orient_matrix_UB_22      0.0800421000
_diffrn_orient_matrix_UB_23      -0.0390952000
_diffrn_orient_matrix_UB_31      -0.0363536000
_diffrn_orient_matrix_UB_32      0.0359467000
_diffrn_orient_matrix_UB_33      0.0418637000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14621
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+2.3768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                2144
_reflns_number_total             2911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401818k_si_001.cif
_cod_data_source_block           1_[Sn(PyNO)Cl3]
_cod_depositor_comments
'Adding full bibliography for 4511532--4511537.cif.'
_cod_original_cell_volume        714.15(17)
_cod_database_code               4511532
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32