The crystal structure of (E)-amino(2-(4-methylbenzylidene)hydrazineyl)methaniminium 4-methylbenzoate, C9H13N4 + C8H7O2 −
Atioğlu, Zeliha; Kekeçmuhammed, Hüseyin; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 1333–1335; doi:10.1515/ncrs-2021-0330

data_8104600
_publ_section_title
;
 The crystal structure of
 (E)-amino(2-(4-methylbenzylidene)hydrazineyl)methaniminium
 4-methylbenzoate, C9H13N4 + C8H7O2 &#x2212;
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1333
_journal_page_last               1335
_journal_paper_doi               10.1515/ncrs-2021-0330
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C9 H13 N4, C8 H7 O2'
_chemical_formula_sum            'C17 H20 N4 O2'
_chemical_formula_weight         312.37
_chemical_name_systematic
;
(2E)-1-(diaminomethylidene)-2-[(4-methylphenyl)methylidene]hydrazin-1-ium  
4-methylbenzoic acid
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 113.851(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.187(15)
_cell_length_b                   10.585(11)
_cell_length_c                   11.952(13)
_cell_measurement_reflns_used    3348
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.48
_cell_volume                     1642(3)
_computing_cell_refinement       'SAINT (Bruker, 2012) [1]'
_computing_data_collection       'APEX2 (Bruker, 2012) [1]'
_computing_data_reduction        'SAINT (Bruker, 2012) [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012) [4]'
_computing_publication_material  'PLATON (Spek, 2009) [5]'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015) [3]'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) [2]'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker APEX II QUAZAR three-circle diffractometer'
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13954
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         1.569
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              ImuS
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012) [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0595P)^2^+0.4728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1408
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2617
_reflns_number_total             3738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0330_suppl.cif
_cod_data_source_block           BB-02
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8104600
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              87257
_shelx_hkl_checksum              93270