[μ-Cucurbit[6]uril(2{-})]bis[pentaaquacalcium(II)] bis[tetrachloridozincate(II)] heptahydrate
Shao, Ying; Li, Yi-Zhi; Shi, Jie-Ping; Lu, Guo-Yuan; Acta Crystallographica Section E 63 (2007) m1480–m1481; doi:10.1107/S1600536807019435

data_2213385
_publ_section_title
;
 [\m-Cucurbit[6]uril(2{-})]bis[pentaaquacalcium(II)]
 bis[tetrachloridozincate(II)] heptahydrate
;
_journal_coeditor_code           HG2226
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1480
_journal_page_last               m1481
_journal_paper_doi               10.1107/S1600536807019435
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ca2 (C36 H36 N24 O12) (H2 O1)10] [Zn Cl4]2, 7H2 O'
_chemical_formula_moiety         'C36 H56 Ca2 N24 O22 2+, 2(Cl4 Zn 2-), 7(H2 O)'
_chemical_formula_sum            'C36 H70 Ca2 Cl8 N24 O29 Zn2'
_chemical_formula_weight         1797.66
_chemical_name_systematic
;
[\m-Cucurbit[6]uril]bis[pentaaquacalcium(II)] bis[tetrachloridozinc(II)]
septhydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.987(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.428(3)
_cell_length_b                   16.397(4)
_cell_length_c                   15.798(3)
_cell_measurement_reflns_used    5973
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.11
_cell_volume                     3534.1(13)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17975
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                4939
_reflns_number_total             6860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2226.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3534.0(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213385
_cod_database_fobs_code          2213385