Diaquachlorozinc(II)‒18-crown-6‒water (1/1/1)
Liu, Xi; Guo, Guo-Cong; Sun, Yu-Yang; Acta Crystallographica Section E 63 (2007) m275–m277; doi:10.1107/S1600536806054353

data_2211813
_publ_section_title
;
 Diaquachlorozinc(II)--18-crown-6--water (1/1/1)
;
_journal_coeditor_code           GG3062
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m275
_journal_page_last               m277
_journal_paper_doi               10.1107/S1600536806054353
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn Cl2 (H2 O)2], C12 H24 O6, H2 O'
_chemical_formula_moiety         'Cl2 H4 O2 Zn, C12 H24 O6, H2 O'
_chemical_formula_sum            'C12 H30 Cl2 O9 Zn'
_chemical_formula_weight         454.63
_chemical_name_systematic
;
diaquachlorozinc(II)--18-crown-6--water (1/1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.047(9)
_cell_angle_beta                 76.819(7)
_cell_angle_gamma                84.039(8)
_cell_formula_units_Z            2
_cell_length_a                   8.412(3)
_cell_length_b                   9.885(3)
_cell_length_c                   12.812(4)
_cell_measurement_reflns_used    2647
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.09
_cell_volume                     1031.2(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL and PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6636
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.2
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0338P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                3144
_reflns_number_total             3600
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3062.cif
_cod_data_source_block           I
_cod_original_cell_volume        1031.4(6)
_cod_database_code               2211813
_cod_database_fobs_code          2211813