Synthesis of anthracene-bridged expanded rosarin.
Yadav, Bharti; Ravikanth, Mangalampalli; Organic & biomolecular chemistry 22 (2024) 7607–7611; doi:10.1039/d4ob01283f

data_7160116
_publ_section_title
;
 Synthesis of anthracene-bridged expanded rosarin.
;
_journal_issue                   37
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7607
_journal_page_last               7611
_journal_paper_doi               10.1039/d4ob01283f
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C H Cl3, C87 H39 F15 N6, 1.5[CHCl3]'
_chemical_formula_sum            'C88 H40 Cl3 F15 N6'
_chemical_formula_weight         1572.672
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-07-31
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-31 deposited with the CCDC.	2024-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.679(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.563(3)
_cell_length_b                   17.740(3)
_cell_length_c                   21.900(4)
_cell_measurement_reflns_used    3145
_cell_measurement_temperature    105.00
_cell_measurement_theta_max      21.90
_cell_measurement_theta_min      2.30
_cell_volume                     7532(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      105.00
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3513
_diffrn_reflns_av_unetI/netI     0.2036
_diffrn_reflns_Laue_measured_fraction_full 0.9986
_diffrn_reflns_Laue_measured_fraction_max 0.9986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            122303
_diffrn_reflns_point_group_measured_fraction_full 0.9986
_diffrn_reflns_point_group_measured_fraction_max 0.9986
_diffrn_reflns_theta_full        25.0668
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.88
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4265
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1533 before and 0.1044 after correction.
The Ratio of minimum to maximum transmission is 0.5723.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             3188.243
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.9122
_refine_diff_density_min         -1.9047
_refine_diff_density_rms         0.2073
_refine_ls_d_res_high            0.8388
_refine_ls_d_res_low             10.8520
_refine_ls_goodness_of_fit_ref   1.0958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    79
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         13364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0958
_refine_ls_R_factor_all          0.2322
_refine_ls_R_factor_gt           0.0960
_refine_ls_shift/su_max          0.0039
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1336P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.3151
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -23
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -15
_reflns_number_gt                5395
_reflns_number_total             13364
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ob01283f2.cif
_cod_data_source_block           MR_BY_ANTH_HEX_EXP_PF5_1D_0m_a
_cod_depositor_comments          'Adding full bibliography for 7160116.cif.'
_cod_original_cell_volume        7533(2)
_cod_database_code               7160116
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C88(H88)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N4(H4), N2(H2), C62(H62), C8(H8), C58(H58), C4(H4a), C57(H57), C9(H9),
  C54(H54), C59(H59), C53(H53), C3(H3), C68(H68), C5(H5), C45(H45), C1(H1),
 C48(H48), C34(H34), C37(H37), C33(H33), C49(H49), C38(H38), C44(H44), C41(H41),
  C43(H43), C29(H29), C65(H65), C39(H39), C13(H13), C14(H14), C21(H21),
 C25(H25), C19(H19), C18(H18), C17(H17), C23(H23), C24(H24)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'