Tricyclohexyl(<i>N</i>-phthaloylglycinato)tin(IV)
Ng, Seik Weng; Kumar Das, V. G.; Acta Crystallographica Section C 53 (1997) 546–548; doi:10.1107/S0108270196014849

data_2006128
_publ_section_title
;
 Tricyclohexyl(<i>N</i>-phthaloylglycinato)tin(IV)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              546
_journal_page_last               548
_journal_paper_doi               10.1107/S0108270196014849
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Sn (C6 H11)3 (C10 H6 N1 O4)]'
_chemical_formula_moiety         '[(C18 H33)(C10 H6 N1 O4)Sn]'
_chemical_formula_sum            'C28 H39 N O4 Sn'
_chemical_formula_weight         572.29
_chemical_name_systematic
;
Tricyclohexyl-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                 96.734(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0030(10)
_cell_length_b                   13.3701(9)
_cell_length_c                   18.408(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      9.0
_cell_volume                     2689.3(4)
_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      2980(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4714
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.980
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_hydrogen_treatment    'H atoms riding with U(H) = 1.5U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_obs          .0446
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(Fo^2^) + (0.039P)^2^]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0942
_refine_ls_wR_factor_obs         .0862
_reflns_number_observed          3336
_reflns_number_total             4714
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1125.cif
_cod_data_source_block           ipt103
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2689.4(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006128