<i>N</i>,<i>N</i>:<i>N</i>',<i>N</i>'-Bis(2,2'-dihydroxybiphenyl-3,3'-dimethylidene)benzene-1,2-diamine dimethyl sulfoxide tetrasolvate
Plitt, Patrick; Rominger, Frank; Krämer, Roland; Acta Crystallographica Section C 61 (2005) o396–o397; doi:10.1107/S010827010501022X

data_2014771
_publ_section_title
;<i>N</i>,<i>N</i>:<i>N</i>',<i>N</i>'-Bis(2,2'-dihydroxybiphenyl-3,3'-dimethylidene)benzene-1,2-diamine
 dimethyl sulfoxide tetrasolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o396
_journal_page_last               o397
_journal_paper_doi               10.1107/S010827010501022X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C40 H28 N4 O4 , 4C2 H6 O S'
_chemical_formula_moiety         'C40 H28 N4 O4 , 4C2 H6 O S'
_chemical_formula_sum            'C48 H52 N4 O8 S4'
_chemical_formula_weight         941.18
_chemical_name_systematic
;8,15,28,35-
tetraazaheptacyclo[35.3.1.1^2,6^.1^17,21^.1^22,26^.0^9,14^.O^29,34^]tetraconta-
37,38,39,40-tetrol
 dimethyl sulfoxide tetrasolvate
;
_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           SHELXL97
_cell_angle_alpha                99.6030(10)
_cell_angle_beta                 110.874(2)
_cell_angle_gamma                112.700(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4876(6)
_cell_length_b                   11.2572(7)
_cell_length_c                   12.4998(8)
_cell_measurement_reflns_used    1790
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.86
_cell_volume                     1190.15(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10638
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_correction_T_min  0.8864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4343
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0446P)^2^+0.0226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                2489
_reflns_number_total             4343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1234.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_original_sg_symbol_H-M      P-1
_cod_database_code               2014771
_cod_database_fobs_code          2014771