Unique Zn(II) coordination entanglement networks with a flexible fluorinated bis-pyridinecarboxamide tecton and benzenedicarboxylates.
Zhang, Zhi-Hui; Chen, Sheng-Chun; Mi, Jin-Ling; He, Ming-Yang; Chen, Qun; Du, Miao; Chemical communications (Cambridge, England) 46 (2010) 8427–8429; doi:10.1039/c0cc03173a

data_7112945
_publ_section_title
;
 Unique Zn(II) coordination entanglement networks with a flexible
 fluorinated bis-pyridinecarboxamide tecton and benzenedicarboxylates.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8427
_journal_page_last               8429
_journal_paper_doi               10.1039/c0cc03173a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C56 H36 F8 N10 O17 Zn2'
_chemical_formula_weight         1403.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.420(2)
_cell_angle_beta                 70.116(2)
_cell_angle_gamma                85.726(2)
_cell_formula_units_Z            2
_cell_length_a                   11.738(2)
_cell_length_b                   16.567(3)
_cell_length_c                   16.799(3)
_cell_measurement_reflns_used    5112
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.22
_cell_volume                     2943.4(9)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL and DIAMOND (Brandenburg, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL(Scheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0353
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22423
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.7958
_exptl_absorpt_correction_T_min  0.7572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10886
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_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0819P)^2^+0.9542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                7545
_reflns_number_total             10886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc03173a.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2943.3(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7112945