One step conversion of 1,5-bis(dimethylamino)naphthalene to salts of “back to back” bis-acridine derivatives
Yang, Songjie; Bristow, Jonathan C.; Addicoat, Matthew A.; Wallis, John D.; New Journal of Chemistry 44 (2020) 9621–9625; doi:10.1039/D0NJ00757A

data_7059488
_publ_section_title
;
 One step conversion of 1,5-bis(dimethylamino)naphthalene to salts of
 &#x201C;back to back&#x201D; bis-acridine derivatives
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9621
_journal_page_last               9625
_journal_paper_doi               10.1039/D0NJ00757A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C37 H21 N10'
_chemical_formula_weight         605.64
_chemical_melting_point          449.5(15)
_chemical_name_systematic
;
9(TCNQ)4
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-10-06 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                86.844(4)
_cell_angle_beta                 77.551(4)
_cell_angle_gamma                80.640(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2711(4)
_cell_length_b                   13.2126(7)
_cell_length_c                   15.6117(7)
_cell_measurement_reflns_used    2598
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.4650
_cell_measurement_theta_min      2.6690
_cell_volume                     1444.74(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13806
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.500
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.673
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       block
_exptl_crystal_F_000             626
_exptl_crystal_recrystallization_method 'evaporation of reaction mixture'
_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5898
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.0014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3626
_reflns_number_total             5898
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00757a2.cif
_cod_data_source_block           TCNQJW
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '448-451' was changed to
'449.5(15)' -- the average value was taken and precision was
estimated.

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

 Adding full bibliography for 7059487--7059489.cif.

 Adding full bibliography for 7059487--7059489.cif.
;
_cod_database_code               7059488
_shelxl_version_number           2014-3
_shelx_res_checksum              82990