Aquatrichloroacetatotriphenyltin‒1,10-phenanthroline (2/2)
Chee, Chin Fei; Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica Section E Structure Reports Online 59 (2003) m642–; doi:10.1107/S1600536803015939

data_2238960
_publ_section_title
;
 Aquatrichloroacetatotriphenyltin--1,10-phenanthroline (2/2)
;
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Structure Reports Online'
_journal_page_first              m642
_journal_paper_doi               10.1107/S1600536803015939
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Sn (C2 Cl3 O2) (C6 H5)3 (H2 O), C12 H8 N2'
_chemical_formula_moiety         'C20 H17 O3 Cl3 Sn, C12 H8 N2'
_chemical_formula_sum            'C32 H25 Cl3 N2 O3 Sn'
_chemical_formula_weight         710.58
_chemical_name_systematic
;
(aquatrichloroacetatotriphenyltin).(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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.5590(10)
_cell_angle_beta                 86.3470(10)
_cell_angle_gamma                89.4900(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1542(6)
_cell_length_b                   12.2739(7)
_cell_length_c                   14.4308(9)
_cell_measurement_reflns_used    7435
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      1.86
_cell_volume                     1495.37(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type
'Siemens P4 diffractometer/CCD SMART area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'medium-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18009
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.9
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular fragment'
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5840
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_gt           0.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0412P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.062
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                5252
_reflns_number_total             5840
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6308sup1.cif
_cod_data_source_block           I
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1495.4(2)
_cod_database_code               2238960