Direct anion effects on coordination polymerizations: construction and physicochemical properties of 1D, 2D, and 3D copper(ii) coordination polymers containing 1,3,5-tris(isonicotinoyloxyethyl)cyanurate.
Hong, Woosik; Lee, Haeri; Noh, Tae Hwan; Jung, Ok-Sang; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11092–11099; doi:10.1039/c3dt51124c

data_7021764
_publ_section_title
;
 Direct anion effects on coordination polymerizations: construction and
 physicochemical properties of 1D, 2D, and 3D copper(ii) coordination
 polymers containing 1,3,5-tris(isonicotinoyloxyethyl)cyanurate.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11092
_journal_page_last               11099
_journal_paper_doi               10.1039/c3dt51124c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C54 H54 B2 Cu F8 N12 O21'
_chemical_formula_weight         1444.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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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                61.7270(10)
_cell_angle_beta                 83.5140(10)
_cell_angle_gamma                77.5750(10)
_cell_formula_units_Z            2
_cell_length_a                   8.75800(10)
_cell_length_b                   19.9716(3)
_cell_length_c                   20.9905(3)
_cell_measurement_reflns_used    2665
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.58
_cell_measurement_theta_min      2.37
_cell_volume                     3157.48(8)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47385
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_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.9146
_exptl_absorpt_correction_T_min  0.8608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.34
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_refine_ls_number_reflns         12375
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_refine_ls_R_factor_all          0.1636
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0075P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                4601
_reflns_number_total             12375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51124c.txt
_cod_data_source_block           BF4
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3157.48(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021764