Achievement of enhanced solubility and improved optics in the molecular complexes based on sulfonate-pyridinium supramolecular synthon
Bhat, Ishtiyaq Ahmad; Ganie, Arshid A.; Dar, Aijaz A. A.; CrystEngComm  (2020) –; doi:10.1039/D0CE00346H

data_7240342
_publ_section_title
;
 Achievement of enhanced solubility and improved optics in the molecular
 complexes based on sulfonate-pyridinium supramolecular synthon
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00346H
_journal_year                    2020
_chemical_formula_sum            'C23 H25 N3 O5 S'
_chemical_formula_weight         455.52
_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-2018/1
_audit_update_record
;
2020-03-04 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.683(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3522(3)
_cell_length_b                   8.8174(4)
_cell_length_c                   32.2124(15)
_cell_measurement_reflns_used    3672
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.1750
_cell_measurement_theta_min      1.8070
_cell_volume                     2077.98(16)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            18929
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.396
_exptl_absorpt_coefficient_mu    0.199
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0535P)^2^+1.6301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2655
_reflns_number_total             3672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00346h2.cif
_cod_data_source_block           AI65
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240342
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              88743