Crystal structure of hydrazinium methanesulfonate, CH8N2O3S
Kelley, Steven P.; Mossine, Valeri V.; Mawhinney, Thomas P.; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 295–297; doi:10.1515/ncrs-2023-0022

data_8107421
_publ_section_title
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 Crystal structure of hydrazinium methanesulfonate, CH8N2O3S
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              295
_journal_page_last               297
_journal_paper_doi               10.1515/ncrs-2023-0022
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         '(C H3 O3 S), (H5 N2)'
_chemical_formula_sum            'C H8 N2 O3 S'
_chemical_formula_weight         128.15
_chemical_name_common            Hydrazinium_mesylate
_chemical_name_systematic        Hydrazinium_methanesulfonate
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 110.483(4)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.7583(16)
_cell_length_b                   5.4033(9)
_cell_length_c                   10.4729(17)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      36.47
_cell_measurement_theta_min      2.46
_cell_volume                     517.29(15)
_computing_cell_refinement       'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_data_collection       'Bruker Apex3 V.2016.9-0'
_computing_data_reduction        'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23772
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.501
_diffrn_reflns_theta_min         2.228
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       plate
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.0877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0649
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2245
_reflns_number_total             2531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0022_suppl.cif
_cod_data_source_block           s1
_cod_database_code               8107421
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.798
_olex2_refinement_description
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1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H,H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
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_shelx_res_checksum              74193
_shelx_hkl_checksum              38825
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
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