Ammonium trichloro(hexamethylenetetramine)zincate(II) sesquihydrate
Ya-Qian Cheng; Lu-Ping Lv; Jian-Wu Xie; Hai-Bin Wang; Zhi-Min Jin; Acta Crystallographica Section E 62 (2006) m3591–m3593; doi:10.1107/S1600536806050550

data_2211656
_publ_section_title
;
 Ammonium trichloro(hexamethylenetetramine)zincate(II) sesquihydrate
;
_journal_coeditor_code           WM2072
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3591
_journal_page_last               m3593
_journal_paper_doi               10.1107/S1600536806050550
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(N H4) [Zn Cl3 (C6 H12 N4)], 1.5H 2O'
_chemical_formula_moiety         'N H4 +, C6 H12 Cl3 N4 Zn -, 1.5(H2 O)'
_chemical_formula_sum            'C6 H19 Cl3 N5 O1.5 Zn'
_chemical_formula_weight         357.96
_chemical_name_systematic
;
Ammonium trichloro(hexamethylenetetramine)zincate 1.5-hydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.842(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7692(19)
_cell_length_b                   9.621(2)
_cell_length_c                   17.137(4)
_cell_measurement_reflns_used    3136
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.3
_cell_volume                     1440.7(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8538
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  0.499
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3136
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0367P)^2^+0.9695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                2694
_reflns_number_total             3136
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2072.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogens atoms.

 Antanas Vaitkus,
 2017-11-25
;
_cod_original_cell_volume        1440.6(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 H19 Cl3 N5 O1.50 Zn'
_cod_database_code               2211656
_cod_database_fobs_code          2211656