Methyl(phenyl)bis(quinoline-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)tin(IV) monohydrate
Vafaee, Marzieh; Amini, Mostafa M.; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m156–m157; doi:10.1107/S1600536810054437

data_2229075
_publ_section_title
;
 Methyl(phenyl)bis(quinoline-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)tin(IV)
 monohydrate
;
_journal_coeditor_code           HG2770
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m156
_journal_page_last               m157
_journal_paper_doi               10.1107/S1600536810054437
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn (C H3) (C6 H5) (C10 H6 N O2)2], H2 O'
_chemical_formula_moiety         'C27 H20 N2 O4 Sn, H2 O'
_chemical_formula_sum            'C27 H22 N2 O5 Sn'
_chemical_formula_weight         573.16
_chemical_name_systematic
;
Methyl(phenyl)bis(quinoline-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)tin(IV)
monohydrate
;
_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                103.8670(6)
_cell_angle_beta                 95.3560(7)
_cell_angle_gamma                99.0625(7)
_cell_formula_units_Z            4
_cell_length_a                   10.1645(5)
_cell_length_b                   13.9747(6)
_cell_length_c                   17.0047(8)
_cell_measurement_reflns_used    3873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     2294.02(18)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13450
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_correction_T_min  0.8456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.751
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         11013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0569P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                8760
_reflns_number_total             11013
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2770.cif
_cod_data_source_block           I
_cod_original_cell_volume        2294.0(2)
_cod_database_code               2229075
_cod_database_fobs_code          2229075