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_7062395
_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         'C21 H14 N2 O'
_chemical_formula_sum            'C21 H14 N2 O'
_chemical_formula_weight         310.35
_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     other
_audit_update_record
;
2022-12-16 deposited with the CCDC.	2023-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0399(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.03801(13)
_cell_length_b                   6.43800(9)
_cell_length_c                   13.58790(18)
_cell_measurement_reflns_used    7380
_cell_measurement_temperature    180
_cell_measurement_theta_max      67.56
_cell_measurement_theta_min      3.22
_cell_volume                     790.635(19)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_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_pressure         101
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_unetI/netI     0.044
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11296
_diffrn_reflns_theta_full        67.577
_diffrn_reflns_theta_max         67.577
_diffrn_reflns_theta_min         3.252
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             323.999
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.13
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 1175 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   0.11(13)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9855
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2832
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.0004041
_refine_ls_shift/su_mean         0.0000367
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 0.12P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0782
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0782
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              7
_reflns_limit_k_min              -7
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2722
_reflns_number_total             2832
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.66
_oxford_diffrn_Wilson_scale      0.01
_oxford_refine_ls_r_factor_ref   0.0294
_oxford_refine_ls_scale          12.6(5)
_oxford_reflns_number_all        2832
_cod_data_source_file            d2nj06147c2.cif
_cod_data_source_block           RH_mono_S
_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_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               7062395
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0294
_oxford_refine_ls_wr_factor_all  0.0782
_oxford_hooft_y                  0.07(12)
_oxford_bijvoet_difference       0.11(13)
_oxford_refined_flack_x          0.2(3)