(N-{Amino[(diaminomethylidene)amino]methylidene}-N-methylmethanaminium)tribromidozinc(II)
Germán-Acacio, Juan M.; Rivas Arzate, Chrystian; Cardenas-Valencia, Zeus; Flores-Alamo, Marcos; Morales-Morales, David; IUCrData 1 (2016) x160855–; doi:10.1107/S2414314616008555

data_1543424
_publ_section_title
;
 (N-{Amino[(diaminomethylidene)amino]methylidene}-N-methylmethanaminium)tribromidozinc(II)
;
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160855
_journal_paper_doi               10.1107/S2414314616008555
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Zn Br3 (C4 H12 N5)]'
_chemical_formula_sum            'C4 H12 Br3 N5 Zn'
_chemical_formula_weight         435.29
_chemical_name_systematic
(<i>N</i>-{Amino[(diaminomethylidene)amino]methylidene}-<i>N</i>-methylmethanaminium)tribromidozinc(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.580(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8934(9)
_cell_length_b                   7.6576(4)
_cell_length_c                   13.2374(9)
_cell_measurement_reflns_used    3360
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.5245
_cell_measurement_theta_min      3.4482
_cell_volume                     1197.83(15)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2013)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2013)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXS2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11024
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.525
_diffrn_reflns_theta_min         3.448
_exptl_absorpt_coefficient_mu    12.026
_exptl_absorpt_correction_T_max  0.215
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.414
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.948
_refine_diff_density_min         -2.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2985
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1109P)^2^+10.4971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                2312
_reflns_number_total             2985
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4040sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1543424
_cod_database_fobs_code          1543424
_shelx_estimated_absorpt_t_min   0.146
_shelx_estimated_absorpt_t_max   0.266
_shelx_hkl_checksum              57480
_shelx_res_checksum              42997