Crystal structure, Hirshfeld surface analysis and computational study of a rhodamine B–salicylaldehyde Schiff base derivative
Suramitr, Songwut; Teanwarawat, Jitpinan; Ithiapa, Nuttapong; Wattanathana, Worawat; Suramitr, Anwaraporn; Acta Crystallographica Section E 76 (2020) 1027–1032; doi:10.1107/S2056989020007197

data_2243424
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and computational study of
 a rhodamine B--salicylaldehyde Schiff base derivative
;
_journal_coeditor_code           ZQ2251
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1027
_journal_page_last               1032
_journal_paper_doi               10.1107/S2056989020007197
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C35 H36 N4 O3'
_chemical_formula_moiety         'C35 H36 N4 O3'
_chemical_formula_sum            'C35 H36 N4 O3'
_chemical_formula_weight         560.68
_chemical_name_systematic
3',6'-Bis(diethylamino)-2-[(2-hydroxybenzylidene)amino]spiro[isoindoline-1,9'-xanthen]-3-one
_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
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.635(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3903(7)
_cell_length_b                   26.8178(19)
_cell_length_c                   11.5639(8)
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.10
_cell_measurement_theta_min      3.90
_cell_volume                     2852.3(4)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009), Mercury (Macrae et al.,
2020)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXIII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            64500
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.203
_diffrn_reflns_theta_min         5.084
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0366P)^2^+1.6105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                5462
_reflns_number_total             5508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq2251sup1.cif
_cod_data_source_block           I
_cod_database_code               2243424
_cod_database_fobs_code          2243424
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.878
_shelx_hkl_checksum              1887
_shelx_res_checksum              44961