2',2'-(Ethane-1,2-diylidene)bis(2-hydroxybenzhydrazide) dimethyl sulfoxide disolvate
Fei-Hua Luo; Shao-Min Shi; Cao-Min Na; Cui-Xia Chen; Zong-Qiu Hu; Acta Crystallographica Section E 63 (2007) o2696–o2696; doi:10.1107/S1600536807019393

data_2213463
_publ_section_title
;
 2',2'-(Ethane-1,2-diylidene)bis(2-hydroxybenzhydrazide) dimethyl
 sulfoxide disolvate
;
_journal_coeditor_code           LH2367
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2696
_journal_page_last               o2696
_journal_paper_doi               10.1107/S1600536807019393
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H14 N4 O4, 2C2 H6 O S'
_chemical_formula_moiety         'C16 H14 N4 O4, 2(C2 H6 O S)'
_chemical_formula_sum            'C20 H26 N4 O6 S2'
_chemical_formula_weight         482.57
_chemical_name_systematic
;
2',2'-(Ethane-1,2-diylidene)bis(2-hydroxybenzohydrazide)
dimethyl sulfoxide disolvate
;
_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                78.0310(10)
_cell_angle_beta                 85.7040(10)
_cell_angle_gamma                85.2950(10)
_cell_formula_units_Z            1
_cell_length_a                   7.9739(7)
_cell_length_b                   8.5125(8)
_cell_length_c                   9.0215(8)
_cell_measurement_reflns_used    1568
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.31
_cell_volume                     595.97(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3262
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             254
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.1619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                1684
_reflns_number_total             2071
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2367.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               2213463
_cod_database_fobs_code          2213463