Propane-1,3-diaminium tetrachloridozincate(II) 18-crown-6 clathrate
Zhao, Min Min; Qu, Zhi Rong; Acta Crystallographica Section C 66 (2010) m188–m190; doi:10.1107/S0108270110022201

data_2017729
_publ_section_title
;
 Propane-1,3-diaminium tetrachloridozincate(II) 18-crown-6 clathrate
;
_journal_coeditor_code           SQ3249
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m188
_journal_page_last               m190
_journal_paper_doi               10.1107/S0108270110022201
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C3 H12 N2) [Zn Cl4], C12 H24 O6'
_chemical_formula_moiety         'C3 H12 N2 2+, Cl4 Zn 2-, C12 H24 O6'
_chemical_formula_sum            'C15 H36 Cl4 N2 O6 Zn'
_chemical_formula_weight         547.65
_chemical_name_common
;
18-Crown-6 propane-1,3-diaminium tetrachlorozincate(II) clathrate
;
_chemical_name_systematic
;
propane-1,3-diaminium tetrachloridozincate(II)--
1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.134(3)
_cell_length_b                   9.862(3)
_cell_length_c                   27.810(8)
_cell_measurement_reflns_used    6712
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.5126
_cell_measurement_theta_min      2.1912
_cell_volume                     2505.1(13)
_computing_cell_refinement       '<i>CrystalClear</i>  (Rigaku, 2005)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_data_reduction        '<i>CrystalClear</i>  (Rigaku, 2005)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>PRPKAPPA</i> (Ferguson, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24776
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear</i>; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.522
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                5432
_reflns_number_total             5729
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3249.cif
_cod_data_source_block           I
_cod_database_code               2017729
_cod_database_fobs_code          2017729