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_7245031
_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         'C28 H44 N2, 2(Br), 2(H2 O)'
_chemical_formula_sum            'C28 H48 Br2 N2 O2'
_chemical_formula_weight         604.50
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-04 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.677(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   9.7039(3)
_cell_length_c                   16.4007(4)
_cell_measurement_reflns_used    5367
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.107
_cell_measurement_theta_min      2.450
_cell_volume                     1402.20(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
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_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.905
_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)'
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_diffrn_orient_matrix_UB_12      0.0184040
_diffrn_orient_matrix_UB_13      0.0401628
_diffrn_orient_matrix_UB_21      0.0550641
_diffrn_orient_matrix_UB_22      0.0532621
_diffrn_orient_matrix_UB_23      0.0003391
_diffrn_orient_matrix_UB_31      -0.0560224
_diffrn_orient_matrix_UB_32      0.0465387
_diffrn_orient_matrix_UB_33      -0.0162841
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
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_diffrn_reflns_number            11801
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.254
_diffrn_reflns_theta_min         2.440
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.918
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9008
_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            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0250P)^2^+0.8800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2828
_reflns_number_total             3450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00538g2.cif
_cod_data_source_block           26NBP_190717
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245031
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.534
_shelx_estimated_absorpt_t_max   0.757
_shelx_res_checksum              88968
_shelx_hkl_checksum              6947