The crystal structure of trichlorido[N-[(2-oxyphenyl)methylidene]phenylglycinemethylester-κ3 O,N,O′]-tin(IV) – methylene chloride (1/1), C16H14Cl3NO3Sn·CH2Cl2
Böhme, Uwe; Weling, Gisela; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 391–393; doi:10.1515/ncrs-2023-0004

data_8107450
_publ_section_title
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 The crystal structure of
 trichlorido[N-[(2-oxyphenyl)methylidene]phenylglycinemethylester-\k3
 O,N,O&#x2032;]-tin(IV)&#x00A0;-- methylene&#x00A0;chloride (1/1),
 C16H14Cl3NO3Sn&#x00B7;CH2Cl2
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              391
_journal_page_last               393
_journal_paper_doi               10.1515/ncrs-2023-0004
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C16 H14 Cl3 N O3 Sn, C H2 Cl2'
_chemical_formula_sum            'C17 H16 Cl5 N O3 Sn'
_chemical_formula_weight         578.25
_chemical_melting_point          428
_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     direct
_cell_angle_alpha                90
_cell_angle_beta                 93.126(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1341(4)
_cell_length_b                   10.5867(2)
_cell_length_c                   18.6979(6)
_cell_measurement_reflns_used    7739
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      2.18
_cell_volume                     2200.71(11)
_computing_cell_refinement       'STOE X-AREA [1]'
_computing_data_collection       'STOE X-AREA [1]'
_computing_data_reduction        'STOE X-RED [1]'
_computing_molecular_graphics    'ORTEP3 [4]'
_computing_publication_material  'SHELXL-2014/7 [3]'
_computing_structure_refinement  'SHELXL-2014/7 [3]'
_computing_structure_solution    'SHELXT  [2]'
_diffrn_ambient_temperature      213
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      ' 452 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42096
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.080
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  0.8823
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED; Stoe, 2009'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0192P)^2^+6.4745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4344
_reflns_number_total             5039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0004_suppl.cif
_cod_data_source_block           gw082_3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8107450
_shelx_estimated_absorpt_t_min   0.574
_shelx_estimated_absorpt_t_max   0.828
_shelx_res_checksum              52834
_shelx_hkl_checksum              27329
_publcif_funding_html
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