Crystal Structure of a Benzyltrimethylammonium Chloride Complex with <i>rac</i>-1,1′-Bi-2-naphthol: The Generation of Weak Interactions by the Influence of a Benzyl Group
MARFO-OWUSU, Emmanuel; THOMPSON, Amber L.; X-ray Structure Analysis Online 37 (2021) 1–2; doi:10.2116/xraystruct.37.1

data_1560270
_publ_section_title
;
 Crystal Structure of a Benzyltrimethylammonium Chloride Complex with
 &lt;i&gt;rac&lt;/i&gt;-1,1&#x2032;-Bi-2-naphthol: The Generation of Weak
 Interactions by the Influence of a Benzyl Group
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              1
_journal_page_last               2
_journal_paper_doi               10.2116/xraystruct.37.1
_journal_volume                  37
_journal_year                    2021
_chemical_formula_moiety         'C30 H30 Cl1 N1 O2'
_chemical_formula_sum            'C30 H30 Cl N O2'
_chemical_formula_weight         472.03
_chemical_name_systematic
;
Benzyltrimethylammonium Chloride complex with rac-1,1'-Bi-2-naphthol
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2016-07-03
_audit_creation_method           CRYSTALS_ver_14.43
_cell_angle_alpha                78.6034(5)
_cell_angle_beta                 69.6790(5)
_cell_angle_gamma                89.5945(5)
_cell_formula_units_Z            2
_cell_length_a                   9.91570(10)
_cell_length_b                   10.10690(10)
_cell_length_c                   13.5253(2)
_cell_measurement_reflns_used    5655
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1243.24(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10874
_diffrn_reflns_theta_full        26.992
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         5.207
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       194(9)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5672
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.0002904
_refine_ls_shift/su_mean         0.0000360
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;

 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 

 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 

 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 

 Method = Robust Weighting (Prince, 1982) 

 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 

 A~i~ are: 

 12.8 16.8 4.92 

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0662
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0662
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5007
_reflns_number_total             5672
_reflns_threshold_expression     I>2.0\s(I)
_iucr_refine_instructions_details_constraints
;

BLOCK SCALE X'S, U'S 

CONT EXTPARAM 

RIDE O   (   2,X'S) H   (  21,X'S) 

RIDE C   (   8,X'S) H   (  81,X'S) 

RIDE C   (   9,X'S) H   (  91,X'S) 

RIDE O   (  11,X'S) H   ( 111,X'S) 

RIDE C   (  12,X'S) H   ( 121,X'S) 

RIDE C   (  13,X'S) H   ( 131,X'S) 

RIDE C   (  14,X'S) H   ( 141,X'S) 

RIDE C   (  15,X'S) H   ( 151,X'S) 

RIDE C   (  17,X'S) H   ( 171,X'S) 

RIDE C   (  18,X'S) H   ( 181,X'S) 

RIDE C   (  19,X'S) H   ( 191,X'S) 

RIDE C   (  20,X'S) H   ( 201,X'S) 

RIDE C   (  22,X'S) H   ( 221,X'S) 

RIDE C   (  23,X'S) H   ( 231,X'S) 

RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 253,X'S) H   ( 252,X'S) 

RIDE C   (  26,X'S) H   ( 262,X'S) H   ( 261,X'S) 

RIDE C   (  28,X'S) H   ( 281,X'S) 

RIDE C   (  29,X'S) H   ( 291,X'S) 

RIDE C   (  30,X'S) H   ( 301,X'S) 

RIDE C   (  31,X'S) H   ( 311,X'S) 

RIDE C   (  32,X'S) H   ( 321,X'S) 

RIDE C   (  33,X'S) H   ( 333,X'S) H   ( 332,X'S) H   ( 331,X'S) 

RIDE C   (  34,X'S) H   ( 343,X'S) H   ( 342,X'S) H   ( 341,X'S) 

END                                                                             

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_cod_data_source_file            37_1_1.txt
_cod_data_source_block           BTMAC/BNP
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/J-STAGE/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C30 H30 Cl1 N1 O2'
_cod_database_code               1560270