Experimental Charge Density Analysis and Electrostatic Properties of Crystalline 1,3-Bis(Dimethylamino)Squaraine and Its Dihydrate from Low Temperature (T = 18 and 20 K) XRD Data
Destro, Riccardo; Roversi, Pietro; Soave, Raffaella; Hovestad, Arjan; Lo Presti, Leonardo; Crystals 10 (2020) 894–; doi:10.3390/cryst10100894

data_1559469
_publ_section_title
;
 Experimental Charge Density Analysis and Electrostatic Properties of
 Crystalline 1,3-Bis(Dimethylamino)Squaraine and Its Dihydrate from Low
 Temperature (T = 18 and 20 K) XRD Data
;
_journal_issue                   10
_journal_name_full               Crystals
_journal_page_first              894
_journal_paper_doi               10.3390/cryst10100894
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C8 H12 N2 O2'
_chemical_formula_sum            'C8 H12 N2 O2'
_chemical_formula_weight         168.20
_chemical_name_common            bis(dimethylamino)squaraine
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.072(2)
_cell_length_b                   7.9873(9)
_cell_length_c                   6.8410(9)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    18(1)
_cell_measurement_theta_max      15.27
_cell_measurement_theta_min      13.445
_cell_volume                     823.55(18)
_computing_cell_refinement       'In-home programs'
_computing_data_collection       'In-home programs'
_computing_data_reduction        'In-home programs'
_computing_molecular_graphics    'Diamond 3.0 (Crystal Impact GbR, 2004)'
_computing_publication_material  'VALRAY (Carnegie Mellon University, 2000)'
_diffrn_ambient_temperature      18(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Syntex P1'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5163
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         54.394
_diffrn_reflns_theta_min         2.703
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        1.7(1)
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.9696
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         5163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0488P)^2^+0.0980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4340
_reflns_number_total             5163
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Destro_et_al.cif
_cod_data_source_block           SQ1820
_cod_database_code               1559469
_shelxl_version_number           2014/4
_shelx_res_checksum              69138
_shelx_hkl_checksum              31696