(<i>m</i>-Phenylenedimethylene)diammonium dichloride
Cheng, Hua; Li, Huisheng; Acta Crystallographica Section E 64 (2008) o2060–; doi:10.1107/S1600536808031334

data_2219821
_publ_section_title
;
 (<i>m</i>-Phenylenedimethylene)diammonium dichloride
;
_journal_coeditor_code           CV2456
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2060
_journal_paper_doi               10.1107/S1600536808031334
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H14 N2 2+ , 2Cl -'
_chemical_formula_moiety         'C8 H14 N2 2+ , 2Cl -'
_chemical_formula_sum            'C8 H14 Cl2 N2'
_chemical_formula_weight         209.11
_chemical_name_common            'm-Xylylenediamine dihydrochloride'
_chemical_name_systematic
;
(m-Phenylenedimethylene)diammonium dichloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.5390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   27.5859(18)
_cell_length_b                   13.1594(14)
_cell_length_c                   8.8324(6)
_cell_measurement_reflns_used    6157
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.75
_cell_volume                     3117.2(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.1026
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14623
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.9447
_exptl_absorpt_correction_T_min  0.8935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3066
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0717P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                2615
_reflns_number_total             3066
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2456.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -c/2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219821
_cod_database_fobs_code          2219821