Crystal structure and physical properties of 1-methyl-3-(carboxymethyl)benzimidazolium betaine·CuBr2 in crystal and water solution
Czekański, Łukasz; Hoffmann, Stanisław K.; Barczyński, Piotr; Gąsowska, Anna; Bregier-Jarzębowska, Romualda; Zalewska, Alina; Goslar, Janina; Ratajczak-Sitarz, Małgorzata; Katrusiak, Andrzej; New J. Chem. 40 (2016) 10526–; doi:10.1039/C6NJ03192G

data_7055863
_publ_section_title
;
 Crystal structure and physical properties of
 1-methyl-3-(carboxymethyl)benzimidazolium betaine&#x00B7;CuBr2 in crystal
 and water solution
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              10526
_journal_paper_doi               10.1039/C6NJ03192G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C20 H20 Br2 Cu N4 O4'
_chemical_formula_weight         603.76
_chemical_name_systematic
; 
[1-methyl-3-carboxymethyl benzimidazolium betaine]2 CuBr2 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-08 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                68.058(5)
_cell_angle_beta                 85.402(5)
_cell_angle_gamma                71.258(6)
_cell_formula_units_Z            1
_cell_length_a                   7.9693(5)
_cell_length_b                   8.4129(5)
_cell_length_c                   9.1302(5)
_cell_measurement_temperature    293(2)
_cell_volume                     537.13(6)
_computing_data_collection       CrysAlis
_computing_molecular_graphics    ORTEPII,
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4820
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    4.772
_exptl_absorpt_correction_T_max  3.2971
_exptl_absorpt_correction_T_min  1.6115
_exptl_absorpt_correction_type   analitical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpipid
_exptl_crystal_F_000             299
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                2066
_reflns_number_total             2515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj03192g2.cif
_cod_data_source_block           bar38
_cod_depositor_comments          'Adding full bibliography for 7055863.cif.'
_cod_original_cell_volume        537.13(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055863