Crystal structure of <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-hexamethylguanidinium cyanate 1.5-hydrate
Tiritiris, Ioannis; Kantlehner, Willi; Acta Crystallographica Section E 71 (2015) o1076–o1077; doi:10.1107/S2056989015024317

data_2241488
_publ_section_title
;
 Crystal structure of
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-hexamethylguanidinium
 cyanate 1.5-hydrate
;
_journal_coeditor_code           RZ5180
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1076
_journal_page_last               o1077
_journal_paper_doi               10.1107/S2056989015024317
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '2C7 H18 N3 +, 2C N O -, 3H2 O'
_chemical_formula_moiety         '2(C7 H18 N3 +), 2(C N O -), 3(H2 O)'
_chemical_formula_sum            'C16 H42 N8 O5'
_chemical_formula_weight         426.58
_chemical_name_systematic
;
<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-\
Hexamethylguanidinium cyanate 1.5-hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.092(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3245(5)
_cell_length_b                   22.536(2)
_cell_length_c                   13.2580(12)
_cell_measurement_reflns_used    19766
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.395
_cell_measurement_theta_min      1.807
_cell_volume                     2364.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\f scans, and \w scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19766
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.395
_diffrn_reflns_theta_min         1.807
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5588
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0493P)^2^+0.9721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                5279
_reflns_number_total             5588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5180sup1.cif
_cod_data_source_block           I
_cod_database_code               2241488
_shelx_hkl_checksum              86265
_shelx_res_checksum              2010
_cod_database_fobs_code 2241488