Aqua(<i>p</i>-chlorophenyl)diphenyl(<i>N</i>-phthaloylglycinato)tin(IV)
Lo, Kong Mun; Ng, Seik Weng; Kumar Das, V. G.; Acta Crystallographica Section C 53 (1997) 545–546; doi:10.1107/S0108270196014837

data_2006127
_publ_section_title
;
 Aqua(<i>p</i>-chlorophenyl)diphenyl(<i>N</i>-phthaloylglycinato)tin(IV)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              545
_journal_page_last               546
_journal_paper_doi               10.1107/S0108270196014837
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Sn (C6 H5)2 (C6 H4 Cl1)(C10 H6 N1 O4)(H2 O1)]'
_chemical_formula_moiety         '(C18 H14 Cl)(C10 H6 N O4)(H2 O) Sn]'
_chemical_formula_sum            'C28 H22 Cl N O5 Sn'
_chemical_formula_weight         606.61
_chemical_name_systematic
;
Aqua(p-chlorophenyl)diphenyl-N-phthaloylglycinatotin
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 96.683(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.085(2)
_cell_length_b                   19.660(2)
_cell_length_c                   13.096(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     2578.9(7)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4793
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_hydrogen_treatment
;H atoms riding with U(H) = 1.5U~eq~(C); water H atoms were located and
 refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_obs          .0342
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(Fo^2^) + (0.0453P)^2^ + 1.0185P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0878
_refine_ls_wR_factor_obs         .0830
_reflns_number_observed          3539
_reflns_number_total             4523
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1124.cif
_cod_data_source_block           ipt50
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006127