Bis[aqua(chlorodifluoroacetato-<i>O</i>)triphenyltin‒1,10-phenanthroline]
Ng, Seik Weng; Acta Crystallographica Section C 53 (1997) 1059–1061; doi:10.1107/S0108270197003867

data_2006408
_publ_section_title
;
 Bis[aqua(chlorodifluoroacetato-<i>O</i>)triphenyltin--1,10-phenanthroline]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1059
_journal_page_last               1061
_journal_paper_doi               10.1107/S0108270197003867
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Sn (C6 H5)3 (C2 Cl F2 O2)] (C12 H8 N2) (H2 O)'
_chemical_formula_moiety
'[(C~6~H~5~)~3~(C~2~O~2~F~2~Cl)(H~2~O)(C~12~H~8~N~2~)Sn]'
_chemical_formula_sum            'C32 H25 Cl F2 N2 O3 Sn'
_chemical_formula_weight         677.68
_chemical_name_systematic
;
 Bis[aqua(chlorodifluoroacetato)triphenyltin-1,10-phenanthroline]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                89.888(8)
_cell_angle_beta                 97.377(9)
_cell_angle_gamma                90.290(9)
_cell_formula_units_Z            2
_cell_length_a                   9.5150(10)
_cell_length_b                   12.2340(10)
_cell_length_c                   12.7870(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.0
_cell_volume                     1476.1(2)
_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
'PLUTON (Spek, 1995), ZORTEP (Zsolnai & Pritzkow, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'w scan'
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5533
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.802
_refine_ls_extinction_coef       'not refined'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_hydrogen_treatment
'H atoms: U(H) = 1.5U~eq~(C), water H atoms were located and refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.140
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_obs          .0557
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1033P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1447
_refine_ls_wR_factor_obs         .1397
_reflns_number_observed          4446
_reflns_number_total             5190
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1135.cif
_cod_data_source_block           ipt181
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1033P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1033P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2017-07-20
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C64 H50 Cl2 F4 N4 O6 Sn2'
_cod_original_formula_weight         1355.36
_cod_original_formula_moiety
'[(C~6~H~5~)~3~(C~2~O~2~F~2~Cl)(H~2~O)(C~12~H~8~N~2~)Sn]~2~'
_cod_original_formula_iupac
'[Sn (C6 H5)3 (C2 Cl F2 O2)]~2~ (C12 H8 N2)2 (H2 O)2'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1476.3(3)
_cod_database_code               2006408