The one-dimensional chain compound <i>n</i>-butyldichloro[2-oxido-1-naphthaldehyde (4-pyridylcarbonyl)hydrazonato]tin(IV) methanol disolvate
Shao-Wen Chen; Han-Dong Yin; Acta Crystallographica Section E 62 (2006) m925–m927; doi:10.1107/S1600536806010890

data_2208536
_publ_section_title
;
 The one-dimensional chain compound
 <i>n</i>-butyldichloro[2-oxido-1-naphthaldehyde
 (4-pyridylcarbonyl)hydrazonato]tin(IV) methanol disolvate
;
_journal_coeditor_code           BV2008
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m925
_journal_page_last               m927
_journal_paper_doi               10.1107/S1600536806010890
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Sn (C4 H9) (C17 H11 N3 O2)] , Cl2 , 2C H4 O'
_chemical_formula_moiety         'C21 H20 Cl2 N3 O2 Sn , 2C H4 O'
_chemical_formula_sum            'C23 H28 Cl2 N3 O4 Sn'
_chemical_formula_weight         600.07
_chemical_name_systematic
;
n-Butyldichloro[2-oxido-1-naphthaldehyde
oxido(4-pyridyl)methylhydrazone]tin(IV) methanol disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.259(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.896(3)
_cell_length_b                   13.523(3)
_cell_length_c                   15.000(4)
_cell_measurement_reflns_used    4554
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.134
_cell_measurement_theta_min      2.463
_cell_volume                     2588.8(11)
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13281
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.6597
_exptl_absorpt_correction_T_min  0.6206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.37
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4552
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0620P)^2^+3.6848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                3298
_reflns_number_total             4552
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2008.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        2588.7(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2208536
_cod_database_fobs_code          2208536