Binaphthalene-based cyclic homochiral ureas and their structure-related properties
Holakovský, Roman; Just, David; Eigner, Václav; Jakubec, Martin; Cuřínová, Petra; New Journal of Chemistry 47 (2023) 8515–8523; doi:10.1039/D2NJ06147C

data_7062396
_publ_section_title
;
 Binaphthalene-based cyclic homochiral ureas and their structure-related
 properties
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8515
_journal_page_last               8523
_journal_paper_doi               10.1039/D2NJ06147C
_journal_volume                  47
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C42 H28 N4 O2'
_chemical_formula_sum            'C42 H28 N4 O2'
_chemical_formula_weight         620.71
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2022-12-16 deposited with the CCDC.	2023-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.9826(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8861(6)
_cell_length_b                   15.6415(10)
_cell_length_c                   10.3461(7)
_cell_measurement_reflns_used    123
_cell_measurement_temperature    180
_cell_measurement_theta_max      55.70
_cell_measurement_theta_min      11.54
_cell_volume                     1538.01(17)
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.041
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22298
_diffrn_reflns_theta_full        68.294
_diffrn_reflns_theta_max         68.294
_diffrn_reflns_theta_min         4.445
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             647.997
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.416
_exptl_crystal_size_min          0.284
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.14
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 2131 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_coef       250(10)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5621
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.0003686
_refine_ls_shift/su_mean         0.0000442
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 0.21P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0854
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0854
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                5544
_reflns_number_total             5623
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.22
_oxford_diffrn_Wilson_scale      13.60
_oxford_refine_ls_r_factor_ref   0.0311
_oxford_refine_ls_scale          0.2867(3)
_oxford_reflns_number_all        5621
_cod_data_source_file            d2nj06147c2.cif
_cod_data_source_block           CyklDimer2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7062395--7062396.cif.
;
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_database_code               7062396
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0311
_oxford_refine_ls_wr_factor_all  0.0854
_oxford_hooft_y                  0.02(7)
_oxford_bijvoet_difference       0.00(7)
_oxford_refined_flack_x          -0.03(18)