Racemic 1,1'-bi-2-naphthol dimethylformamide sesquisolvate: a redetermination
Yuan, Ji-Xin; Song, Xin-Yuan; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) o3457–o3458; doi:10.1107/S1600536805030369

data_2206885
_publ_section_title
;
 Racemic 1,1'-bi-2-naphthol dimethylformamide sesquisolvate: a
 redetermination
;
_journal_coeditor_code           BT6743
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3457
_journal_page_last               o3458
_journal_paper_doi               10.1107/S1600536805030369
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C20 H14 O2 , 1.5C3 H7 N O'
_chemical_formula_moiety         'C20 H14 O2 , 1.5C3 H7 N O'
_chemical_formula_sum            'C24.5 H24.5 N1.5 O3.5'
_chemical_formula_weight         395.96
_chemical_name_systematic
;
Racemic 1,1'-bi-2-naphthol dimethylformamide sesquisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 96.3740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.2500(10)
_cell_length_b                   10.8060(10)
_cell_length_c                   28.126(2)
_cell_measurement_reflns_used    2122
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      2.4
_cell_volume                     4304.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.029
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            11051
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3790
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.24
_refine_ls_R_factor_all          0.120
_refine_ls_R_factor_gt           0.099
_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^)+(0.1082P)^2^+6.5323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.230
_refine_ls_wR_factor_ref         0.254
_reflns_number_gt                3000
_reflns_number_total             3790
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6743.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        4304.1(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24.50 H24.50 N1.50 O3.50'
_cod_database_code               2206885
_cod_database_fobs_code          2206885