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_4512218
_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            'C50 H58 Cu6 N14 O16'
_chemical_formula_weight         1492.34
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 109.325(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
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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      120(2)
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_diffrn_measured_fraction_theta_max 0.952
_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
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_diffrn_reflns_limit_k_min       -28
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_diffrn_reflns_limit_l_min       -15
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_exptl_absorpt_correction_T_min  0.5562
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_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.1427 before correction'
_exptl_crystal_colour            red
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_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                3403
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg501226v_si_002.cif
_cod_data_source_block           13sb011_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        2774.1(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4512218