Crystal structure and Hirshfeld surface analysis of trichlorido(1,10-phenanthroline-κ2 N,N′)phenyltin(IV)
Benlatreche, Tarek; Bensegueni, Mohamed Abdellatif; Dénès, Georges; Golhen, Stéphane; Merazig, Hocine; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024009150

data_2023260
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 trichlorido(1,10-phenanthroline-\k2 N,N&#x2032;)phenyltin(IV)
;
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024009150
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Sn (C6 H5) Cl3 (C12 H8 N2)]'
_chemical_formula_moiety         'C18 H13 Cl3 N2 Sn'
_chemical_formula_sum            'C18 H13 Cl3 N2 Sn'
_chemical_formula_weight         482.34
_chemical_name_common            Trichloro-phenyl-(1,10-phenanthroline)-tin(iv)
_chemical_name_systematic
;
Trichlorido(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')phenyltin(IV)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 102.261(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1085(9)
_cell_length_b                   13.1958(13)
_cell_length_c                   14.9869(14)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.4664
_cell_measurement_theta_min      2.6192
_cell_volume                     1760.2(3)
_computing_cell_refinement
;
SAINT  (Bruker, 2014)
;
_computing_data_collection
;
APEX4 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT  (Bruker, 2014)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23358
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.412
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.769
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0068P)^2^+2.7739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                3974
_reflns_number_total             4356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2038.cif
_cod_data_source_block           I
_cod_database_code               2023260
_shelx_estimated_absorpt_t_min   0.523
_shelx_estimated_absorpt_t_max   0.679
_shelx_hkl_checksum              80346
_shelx_res_checksum              52359