Hydrogen-Bonded networks in crystals built from bis(biguanides) and their salts
Olivier Lebel; Thierry Maris; James D. Wuest; Can J. Chem 84 (2006) 1426–1433; doi:10.1139/v06-115

data_1501605
_publ_section_title
;
 Hydrogen-Bonded networks in crystals built from bis(biguanides) and their
 salts
;
_journal_name_full               'Can J. Chem'
_journal_page_first              1426
_journal_page_last               1433
_journal_paper_doi               10.1139/v06-115
_journal_volume                  84
_journal_year                    2006
_chemical_formula_moiety         'C10 H16 N10, H2 O'
_chemical_formula_sum            'C10 H18 N10 O'
_chemical_formula_weight         294.34
_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
_cell_angle_alpha                88.090(7)
_cell_angle_beta                 87.280(7)
_cell_angle_gamma                62.735(6)
_cell_formula_units_Z            6
_cell_length_a                   10.0311(16)
_cell_length_b                   10.8820(18)
_cell_length_c                   21.127(3)
_cell_measurement_reflns_used    10825
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.01
_cell_measurement_theta_min      2.64
_cell_volume                     2047.5(6)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker Smart 2000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_av_sigmaI/netI    0.1616
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34030
_diffrn_reflns_theta_full        59.02
_diffrn_reflns_theta_max         58.01
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  1440
_diffrn_standards_number         45
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_correction_T_min  0.8463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Sheldrick, 2001)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0005(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   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         6951
_refine_ls_number_restraints     514
_refine_ls_restrained_S_all      1.485
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                3715
_reflns_number_total             6951
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw845
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1501605