[<i>N</i>'-(5-Bromo-2-oxidobenzylidene-κ<i>O</i>)-3-hydroxy-2-naphthohydrazidato-κ^2^<i>N</i>',<i>O</i>]dimethyltin(IV)
Lee, See Mun; Mohd Ali, Hapipah; Lo, Kong Mun; Acta Crystallographica Section E 66 (2010) m161–; doi:10.1107/S1600536810001133

data_2225112
_publ_section_title
'[<i>N</i>'-(5-Bromo-2-oxidobenzylidene-\k<i>O</i>)-3-hydroxy-2-naphthohydrazidato-\k^2^<i>N</i>',<i>O</i>]dimethyltin(IV)'
_journal_coeditor_code           SJ2691
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m161
_journal_paper_doi               10.1107/S1600536810001133
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn (C H3)2 (C18 H11 Br N2 O3)]'
_chemical_formula_moiety         'C20 H17 Br N2 O3 Sn'
_chemical_formula_sum            'C20 H17 Br N2 O3 Sn'
_chemical_formula_weight         531.96
_chemical_name_systematic
;
[<i>N</i>'-(5-Bromo-2-oxidobenzylidene-\k<i>O</i>)-3-hydroxy-2-
naphthohydrazidato-\k^2^<i>N</i>',<i>O</i>]dimethyltin(IV)
;
_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                87.4640(10)
_cell_angle_beta                 76.1280(10)
_cell_angle_gamma                81.2130(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8662(5)
_cell_length_b                   11.7998(9)
_cell_length_c                   11.9365(9)
_cell_measurement_reflns_used    3900
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.47
_cell_volume                     927.84(12)
_computing_cell_refinement       'SAINT (Bruker, 20080)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'pubCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      145(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5350
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    3.554
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.755
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4028
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0316P)^2^+1.8608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                3703
_reflns_number_total             4028
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2691.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 2.4.1 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 
;
_cod_database_code               2225112
_cod_database_fobs_code          2225112