Crystal structure of bis{2-[amino(iminiumyl)methyl]-1,1-dimethylguanidine} carbonate methanol disolvate
Dong, Jinlong; Liu, Bin; Yang, Binsheng; Acta Crystallographica Section E 71 (2015) o747–o748; doi:10.1107/S2056989015016771

data_2241093
_publ_section_title
;
 Crystal structure of
 bis{2-[amino(iminiumyl)methyl]-1,1-dimethylguanidine} carbonate methanol
 disolvate
;
_journal_coeditor_code           HB7495
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o747
_journal_page_last               o748
_journal_paper_doi               10.1107/S2056989015016771
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '2C4 H12 N5 +, C O3 2-, 2C H4 O'
_chemical_formula_moiety         '2(C4 H12 N5 +), C O3 2-, 2(C H4 O)'
_chemical_formula_sum            'C11 H32 N10 O5'
_chemical_formula_weight         384.46
_chemical_name_systematic
;
Bis{2-[amino(iminiumyl)methyl]-1,1-dimethylguanidine}
carbonate methanol disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'form.cif (version 2.0)'
_cell_angle_alpha                90
_cell_angle_beta                 90.3860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5726(12)
_cell_length_b                   10.5634(8)
_cell_length_c                   13.9825(13)
_cell_measurement_reflns_used    1052
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.76
_cell_measurement_theta_min      2.84
_cell_volume                     2004.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
APEX2 (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4837
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         2.840
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1749
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1395P)^2^+3.7847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2801
_reflns_number_gt                947
_reflns_number_total             1749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7495sup1.cif
_cod_data_source_block           I
_cod_database_code               2241093
_cod_database_fobs_code          2241093
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.971
_shelx_hkl_checksum              10452
_shelx_res_checksum              79958