A novel transformation of a 1 : 1 : 1 racemic complex of 2,2?-dihydroxy-1,1?-binaphthyl, Me4N+ Cl? and MeOH into a conglomerate in the solid state by heating or contact with MeOH vapour
Yoshizawa, Kazuhiro; Toyota, Shinji; Toda, Fumio; Chemical Communications  (2004) 1844–1845; doi:10.1039/b404297b

data_7111315
_publ_section_title
;
 A novel transformation of a 1 : 1 : 1 racemic complex of
 2,2?-dihydroxy-1,1?-binaphthyl, Me4N+ Cl? and MeOH into a conglomerate in
 the solid state by heating or contact with MeOH vapour
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1844
_journal_page_last               1845
_journal_paper_doi               10.1039/b404297b
_journal_year                    2004
_chemical_formula_sum            'C24 H26 Cl N O2'
_chemical_formula_weight         395.93
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0002(1)
_cell_length_b                   14.1519(3)
_cell_length_c                   16.6811(3)
_cell_measurement_reflns_used    31359
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     2124.67(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9960
_diffrn_measured_fraction_theta_max 0.9960
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16936
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.45
_refine_ls_abs_structure_Flack   -0.10(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.269
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2759
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.07100(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                2729
_reflns_number_total             2759
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b404297bsup1.cif
_cod_data_source_block           for_complex_of_BNO_and_Me4NCl
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C24 H26 Cl N O2 '
_cod_database_code               7111315