Packing and polytypism in 1,10-phenanthrolin-1-ium (2-carboxyethyl)(2-carboxylatoethyl)dichlorostannate(IV)
Somphon, Weenawan; Haller, Kenneth J.; Ng, Seik Weng; Rae, A. David; Acta Crystallographica Section B 62 (2006) 255–261; doi:10.1107/S0108768106002461

data_2100418
_publ_contact_author_address
; School of Chemistry
  Institute of Science
  Suranaree University of Technology
  Nahkon Ratchasima 30000
  Thailand
;
_publ_contact_author_email       haller@sut.ac.th
_publ_contact_author_fax         66(44)224-185
_publ_contact_author_name        'Dr. Kenneth J. Haller'
_publ_contact_author_phone       66(44)224-303
_publ_section_title
;
 Packing and polytypism in 1,10-phenanthrolin-1-ium
 (2-carboxyethyl)(2-carboxylatoethyl)dichlorostannate(IV)
;
_publ_section_title_footnote     ' ?'
_journal_coeditor_code           BS5018
_journal_date_accepted           2006-01-20
_journal_date_recd_electronic    2005-05-05
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              255
_journal_page_last               261
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106002461
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C12 H9 N2 1+, C6 H9 Cl2 O4 Sn1 1-'
_chemical_formula_structural
' (Sn Cl2 ((C H2)2 C O2) ((C H2)2 C O2 H)) (C12 H9 N2)''
_chemical_formula_sum            'C18 H18 Cl2 N2 O4 Sn'
_chemical_formula_weight         515.94
_chemical_name_systematic
; 1,10-Phenanthrolin-1-ium
 (2-Carboxyethyl)(2-carboxylatoethyl)dichlorostannate(IV)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           'edit of cif form and SHELXTL files'
_cell_angle_alpha                114.4242(11)
_cell_angle_beta                 92.5620(11)
_cell_angle_gamma                104.3542(12)
_cell_formula_units_Z            2
_cell_length_a                   7.12040(10)
_cell_length_b                   12.5017(2)
_cell_length_c                   12.5780(2)
_cell_measurement_reflns_used    25992
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      29.575
_cell_measurement_theta_min      2.910
_cell_volume                     973.78(3)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP (Burnett & Johnson 1996; Farrugia 1997)'
_computing_structure_refinement  'SHELXTL (Bruker AXS Inc. 1998)'
_computing_structure_solution    'SIR97 (Altomare, et al., 1999)'
_diffrn_ambient_temperature      200.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k four-circle goniostat'
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       '\f scan plus \w scans with \k offsets'
_diffrn_radiation_monochromator  'horizonatlly mounted graphite crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28062
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV, (Blessing, 1995)'
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.31
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.966
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         5019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_restrained_S_obs      1.001
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0632
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                4174
_reflns_number_total             5019
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bs5018.cif
_cod_data_source_block           kh02d
_cod_original_formula_sum        'C18 H18 Cl2 N2 O4 Sn1'
_cod_database_code               2100418