Triazolate-based 3D frameworks and a 2D layer with centrosymmetric Cu(II)7, Cu(II)5, Cu(II)4 clusters and tunable interlayer/interchain compactness: hydrothermal syntheses, crystal structures and magnetic properties.
Zhang, Yuan-Yuan; Zhao, Hong; Yang, En-Cui; Liu, Zhong-Yi; Shang, Qiu; Zhao, Xiao-Jun; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5826–5836; doi:10.1039/c4dt04013a

data_7033979
_publ_section_title
;
 Triazolate-based 3D frameworks and a 2D layer with centrosymmetric
 Cu(II)7, Cu(II)5, Cu(II)4 clusters and tunable interlayer/interchain
 compactness: hydrothermal syntheses, crystal structures and magnetic
 properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5826
_journal_page_last               5836
_journal_paper_doi               10.1039/c4dt04013a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C20 H20 Cu5 N6 O14'
_chemical_formula_weight         886.12
_chemical_name_systematic
; 
 ? 
;
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_audit_update_record
;
2015-02-01 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                113.9400(10)
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_cell_angle_gamma                95.5090(10)
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_cell_measurement_temperature    173(2)
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_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      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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'
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_diffrn_reflns_limit_l_max       9
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_exptl_absorpt_coefficient_mu    4.139
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_exptl_absorpt_correction_T_min  0.5229
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    2.280
_exptl_crystal_density_meas      ?
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_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0219
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+0.7539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                2088
_reflns_number_total             2253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt04013a2.cif
_cod_data_source_block           n130724a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/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
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033976--7033979.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033979