Designing Functional Metal‒Organic Frameworks by Imparting a Hexanuclear Copper-Based Secondary Building Unit Specific Properties: Structural Correlation With Magnetic and Photocatalytic Activity
Bala, Sukhen; Bhattacharya, Sudeshna; Goswami, Arijit; Adhikary, Amit; Konar, Sanjit; Mondal, Raju; Crystal Growth & Design 14 (2014) 6391–; doi:10.1021/cg501226v

data_4512217
_publ_section_title
;
 Designing Functional Metal--Organic Frameworks by Imparting a Hexanuclear
 Copper-Based Secondary Building Unit Specific Properties: Structural
 Correlation With Magnetic and Photocatalytic Activity
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6391
_journal_paper_doi               10.1021/cg501226v
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C17 H20 Cu3 N7 O8'
_chemical_formula_weight         641.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   28.4090(8)
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_cell_length_c                   18.2259(11)
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_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      2.38
_cell_volume                     12738.9(9)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       I>2\s(I)
_computing_data_reduction        'Bruker SHELXTL'
_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      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       39
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_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52427
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_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.1297 before correction'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
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_refine_ls_extinction_method     none
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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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4379
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501226v_si_004.cif
_cod_data_source_block           13sb005_0m_sq_d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2827 2014-09-09 07:05:25Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 4512216--4512218.cif.
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4512217