The effect of substituents and their positions on a series of disubstituted naphthalene bromide salts towards intermolecular interactions and crystal packing
Yeoh, Wei-Jiun; Sobolev, Alexandre N.; Paterson, Martin J.; Dalgarno, Scott J.; Ling, Irene; CrystEngComm  (2022) –; doi:10.1039/D2CE00538G

data_7245032
_publ_section_title
;
 The effect of substituents and their positions on a series of
 disubstituted naphthalene bromide salts towards intermolecular
 interactions and crystal packing
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00538G
_journal_year                    2022
_chemical_formula_moiety         'C20 H22 N4, 2(Br), 2(H2 O)'
_chemical_formula_sum            'C20 H26 Br2 N4 O2'
_chemical_formula_weight         514.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-03-24 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   13.4405(14)
_cell_length_c                   18.040(2)
_cell_measurement_reflns_used    1772
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.072
_cell_measurement_theta_min      4.885
_cell_volume                     2140.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2020)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0136111
_diffrn_orient_matrix_UB_12      0.0019095
_diffrn_orient_matrix_UB_13      -0.0851562
_diffrn_orient_matrix_UB_21      -0.1689770
_diffrn_orient_matrix_UB_22      -0.0270464
_diffrn_orient_matrix_UB_23      0.0062847
_diffrn_orient_matrix_UB_31      -0.0412517
_diffrn_orient_matrix_UB_32      0.1113490
_diffrn_orient_matrix_UB_33      0.0028992
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8397
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.457
_diffrn_reflns_theta_max         67.457
_diffrn_reflns_theta_min         6.482
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.993
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.50311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.451
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1906
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1041
_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^)+(0.0850P)^2^+41.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2452
_refine_ls_wR_factor_ref         0.2709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1291
_reflns_number_total             1906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00538g2.cif
_cod_data_source_block           26NMI
_cod_database_code               7245032
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.358
_shelx_estimated_absorpt_t_max   0.803
_shelx_res_checksum              51779
_shelx_hkl_checksum              20525