Guest Exchange Reactions in Isostructural 3D Porous Coordination Polymers of Ni(II), Co(II), and Mn(II)
Agarwal, Rashmi A.; Bharadwaj, Parimal K.; Crystal Growth & Design 14 (2014) 6115–; doi:10.1021/cg501279y

data_4512040
_publ_section_title
;
 Guest Exchange Reactions in Isostructural 3D Porous Coordination Polymers
 of Ni(II), Co(II), and Mn(II)
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6115
_journal_paper_doi               10.1021/cg501279y
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C63 H39 N13 Ni2 O9'
_chemical_formula_sum            'C63 H39 N13 Ni2 O9'
_chemical_formula_weight         1239.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           163
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_cell_formula_units_Z            2
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_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
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_cell_volume                     3422.5(19)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'DIAMOND 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_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_k_max       20
_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18165
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.8982
_exptl_absorpt_correction_T_min  0.8775
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
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_refine_diff_density_max         2.653
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2144
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_refine_ls_R_factor_all          0.0791
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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^)+(0.1217P)^2^+6.8241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2148
_reflns_number_gt                1787
_reflns_number_total             2144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501279y_si_002.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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.

'_refine_ls_hydrogen_treatment' value 'Constr' changed
to 'constr' 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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4512038--4512047.cif.
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_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               4512040