Crystal structure of 2,2-diphenylhydrazinium chloride
Paul, Amit Kumal; Mukherjee, Soma; Stoeckli-Evans, Helen; Acta Crystallographica Section E 70 (2014) 382–384; doi:10.1107/S1600536814022879

data_2240126
_publ_section_title
;
 Crystal structure of 2,2-diphenylhydrazinium chloride
;
_journal_coeditor_code           LH5735
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              382
_journal_page_last               384
_journal_paper_doi               10.1107/S1600536814022879
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C12 H13 N2 + , Cl -'
_chemical_formula_moiety         'C12 H13 N2 + , Cl -'
_chemical_formula_sum            'C12 H13 Cl N2'
_chemical_formula_weight         220.69
_chemical_name_systematic
;
2,2-Diphenylhydrazinium chloride
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.291(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.341(3)
_cell_length_b                   5.3728(4)
_cell_length_c                   19.940(3)
_cell_measurement_reflns_used    5046
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      1.93
_cell_volume                     2262.4(5)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
PLATON  (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\f + \w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7392
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.639
_diffrn_reflns_theta_min         1.929
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>MULscanABS</i> in PLATON; Spek, 2009)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0794P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                1517
_reflns_number_total             2140
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5735sup1.cif
_cod_data_source_block           I
_cod_database_code               2240126
_cod_database_fobs_code          2240126
_shelx_hkl_checksum              91346
_shelx_res_checksum              75486
_shelxl_version_number           2.013