Inorganic Amino-Nitro-Guanidinium (ANQ) Derivatives
Khan, Imtiaz; Ibrar, Aliya; White, Jonathan M.; Crystals 2 (2012) 675–689; doi:10.3390/cryst2020675

data_1508386
_publ_section_title
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 Inorganic Amino-Nitro-Guanidinium (ANQ) Derivatives
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_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              675
_journal_page_last               689
_journal_paper_doi               10.3390/cryst2020675
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C H6 N5 O2, Br, H2 O '
_chemical_formula_sum            'C H8 Br N5 O3'
_chemical_formula_weight         218.03
_chemical_name_common            'aminonitroguanidinium bromide monohydrate'
_chemical_name_systematic        'aminonitroguanidinium bromide monohydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 118.051(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0261(5)
_cell_length_b                   12.7412(7)
_cell_length_c                   7.9296(5)
_cell_measurement_reflns_used    1218
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.5895
_cell_measurement_theta_min      4.3174
_cell_volume                     715.64(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
;
_computing_publication_material
'PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0723651000
_diffrn_orient_matrix_UB_12      0.0358905000
_diffrn_orient_matrix_UB_13      -0.0121617000
_diffrn_orient_matrix_UB_21      0.0600658000
_diffrn_orient_matrix_UB_22      0.0424957000
_diffrn_orient_matrix_UB_23      0.0071723000
_diffrn_orient_matrix_UB_31      -0.0344767000
_diffrn_orient_matrix_UB_32      -0.0013090000
_diffrn_orient_matrix_UB_33      -0.1003768000
_diffrn_radiation_collimation    0.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3576
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         4.33
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.708
_exptl_absorpt_correction_T_max  0.8038
_exptl_absorpt_correction_T_min  0.1625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1395
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0225P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                1182
_reflns_number_total             1395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
CH8BrN5O3_P21_c_crystals-02-00675-s001_DC130.cif
_cod_data_source_block           fx372_chateigner_1508386
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1508386