The crystal structure of 4-hydroxybenzene-1,3-diaminium dichloride, C6H10Cl2N2O
Muller, Kina; Hosten, Eric C.; Betz, Richard; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 281–283; doi:10.1515/ncrs-2020-0532

data_8104806
_publ_section_title
;
 The crystal structure of 4-hydroxybenzene-1,3-diaminium dichloride,
 C6H10Cl2N2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              281
_journal_page_last               283
_journal_paper_doi               10.1515/ncrs-2020-0532
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C6 H10 N2 O, 2(Cl)'
_chemical_formula_sum            'C6 H10 Cl2 N2 O'
_chemical_formula_weight         197.06
_chemical_name_common
;
4-hydroxy-<i>meta</i>-phenylenediamine dihydrochloride
;
_chemical_name_systematic
;
4-hydroxy-<i>meta</i>-phenylenediamine dihydrochloride
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                71.237(4)
_cell_angle_beta                 78.739(4)
_cell_angle_gamma                72.950(4)
_cell_formula_units_Z            2
_cell_length_a                   4.8274(4)
_cell_length_b                   8.0556(7)
_cell_length_c                   12.0648(10)
_cell_measurement_reflns_used    6007
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.76
_cell_volume                     422.06(6)
_computing_cell_refinement       'SAINT [1]'
_computing_data_collection       'APEX2 [1]'
_computing_data_reduction        'SAINT [1]'
_computing_molecular_graphics    'ORTEP3 [3], Mercury [4]'
_computing_publication_material  'SHELXL-97 [2], PLATON [5]'
_computing_structure_refinement  'SHELXL-97 [2]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7218
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         1.794
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9275
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;                                                              
SADABS [6]                                         
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       rod
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+0.2054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0614
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2025
_reflns_number_total             2091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0532_suppl.cif
_cod_data_source_block           1
_cod_database_code               8104806
_shelx_estimated_absorpt_t_min   0.666
_shelx_estimated_absorpt_t_max   0.904