Construction of an interpenetrated 3-D network by [2 + 2] cycloaddition of Zn(ClO4)2 and 1,2-trans-(4-pyridyl)ethene: counter anion effects
Yong Lee, Jun; Jin Hong, Sung; Kim, Cheal; Kim, Youngmee; Dalton Transactions  (2005) 3716–; doi:10.1039/b511520e

data_7008854
_publ_section_title
;
 Construction of an interpenetrated 3-D network by [2 + 2]
 cycloaddition of Zn(ClO4)2 and 1,2-trans-(4-pyridyl)ethene: counter
 anion effects
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3716
_journal_paper_doi               10.1039/b511520e
_journal_year                    2005
_chemical_formula_sum            'C108 H130 N22 O32 Zn2'
_chemical_formula_weight         2379.08
_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                104.723(2)
_cell_angle_beta                 92.725(2)
_cell_angle_gamma                98.389(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4958(15)
_cell_length_b                   15.296(2)
_cell_length_c                   19.225(3)
_cell_measurement_reflns_used    5155
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.39
_cell_volume                     2941.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.870
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17817
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         12420
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          1.729
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1063P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                7361
_reflns_number_total             12420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511520e.txt
_cod_data_source_block           '[{Zn(H2O)3(bpe)2}2(bpe)](NO3)4(4bpe)(14H2O)'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008854