Crystal structure of chlorido-methanol-(N-(2-(oxy)-3-methoxybenzylidene)pyridine-4-carbohydrazonato-κ3 O,N,O′)-(4-methylphenyl)methyl-tin(IV), C23H24ClN3O4Sn
Mun, Lee See; Halcovitch, Nathan R.; Tiekink, Edward R.T.; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 519–521; doi:10.1515/ncrs-2017-0410

data_8106202
_publ_section_title
;
 Crystal structure of
 chlorido-methanol-(N-(2-(oxy)-3-methoxybenzylidene)pyridine-4-carbohydrazonato-\k3
 O,N,O&#x2032;)-(4-methylphenyl)methyl-tin(IV), C23H24ClN3O4Sn
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              519
_journal_page_last               521
_journal_paper_doi               10.1515/ncrs-2017-0410
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C23 H24 Cl N3 O4 Sn'
_chemical_formula_sum            'C23 H24 Cl N3 O4 Sn'
_chemical_formula_weight         560.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                84.928(2)
_cell_angle_beta                 72.544(2)
_cell_angle_gamma                74.382(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7536(2)
_cell_length_b                   10.0755(2)
_cell_length_c                   12.4215(3)
_cell_measurement_reflns_used    34720
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.8790
_cell_measurement_theta_min      3.7040
_cell_volume                     1121.44(4)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL2014/7 [3]'
_computing_structure_refinement  'SHELXL-2014/7 [3]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39556
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.135
_diffrn_reflns_theta_min         3.730
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.461
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.153
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+1.6543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0535
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4499
_reflns_number_total             4504
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0410_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8106202
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.201
_shelx_estimated_absorpt_t_max   0.297
_shelx_res_checksum              56422
_shelx_hkl_checksum              54725