Tetrachlorido(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')tin(IV) 1,2-dichloroethane hemisolvate
Momeni, Badri Z.; Rominger, Frank; Hosseini, Simin S.; Acta Crystallographica Section E 65 (2009) m690–; doi:10.1107/S1600536809017346

data_2222043
_publ_section_title
;
 Tetrachlorido(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')tin(IV)
 1,2-dichloroethane hemisolvate
;
_journal_coeditor_code           HG2511
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m690
_journal_paper_doi               10.1107/S1600536809017346
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn Cl4 (C12 H8 N2)], 0.5C2 H4 Cl2'
_chemical_formula_moiety         'C12 H8 Cl4 N2 Sn, 0.5(C2 H4 Cl2)'
_chemical_formula_sum            'C13 H10 Cl5 N2 Sn'
_chemical_formula_weight         490.17
_chemical_melting_point          429
_chemical_name_systematic
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Tetrachlorido(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')tin(IV)
1,2-dichloroethane hemisolvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.4478(2)
_cell_length_b                   12.36810(10)
_cell_length_c                   18.3551(2)
_cell_measurement_reflns_used    7233
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      3.3
_cell_volume                     3279.91(6)
_computing_cell_refinement       'SAINT (Bruker, 1995)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SAINT (Bruker, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31457
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.365
_exptl_absorpt_correction_T_max  0.7645
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.425
_refine_diff_density_min         -1.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+8.0328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                2954
_reflns_number_total             3747
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2511.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2222043
_cod_database_fobs_code          2222043