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_7245033
_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), H2 O'
_chemical_formula_sum            'C20 H24 Br2 N4 O'
_chemical_formula_weight         496.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-18 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.240(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9774(2)
_cell_length_b                   9.2537(1)
_cell_length_c                   20.6183(3)
_cell_measurement_reflns_used    16874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.399
_cell_measurement_theta_min      2.416
_cell_volume                     2067.26(5)
_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. 4.1 (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 0.999
_diffrn_measured_fraction_theta_max 0.936
_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      -0.0120919
_diffrn_orient_matrix_UB_12      0.0281519
_diffrn_orient_matrix_UB_13      0.0303206
_diffrn_orient_matrix_UB_21      -0.0535959
_diffrn_orient_matrix_UB_22      -0.0437348
_diffrn_orient_matrix_UB_23      -0.0023865
_diffrn_orient_matrix_UB_31      0.0356108
_diffrn_orient_matrix_UB_32      -0.0563047
_diffrn_orient_matrix_UB_33      0.0170143
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43743
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.793
_diffrn_reflns_theta_min         2.418
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.939
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+1.2700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5962
_reflns_number_total             7171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00538g2.cif
_cod_data_source_block           27NMI_190714
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245033
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.362
_shelx_estimated_absorpt_t_max   0.665
_shelx_res_checksum              78642
_shelx_hkl_checksum              36821