A perception of ferro- and antiferromagnetic interactions in a two dimensional Ni(ii) heterochiral coordination polymer showing unusual CO2 uptake behavior.
Jena, Himanshu Sekhar; Goswami, Soumyabrata; Sanda, Suresh; Parshamoni, Srinivasulu; Biswas, Soumava; Konar, Sanjit; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16996–16999; doi:10.1039/c4dt02496f

data_7032813
_publ_section_title
;
 A perception of ferro- and antiferromagnetic interactions in a two
 dimensional Ni(ii) heterochiral coordination polymer showing unusual CO2
 uptake behavior.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16996
_journal_page_last               16999
_journal_paper_doi               10.1039/c4dt02496f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C32 H26 N10 Ni2 O2'
_chemical_formula_sum            'C32 H26 N10 Ni2 O2'
_chemical_formula_weight         700.01
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_gamma                61.108(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4696(4)
_cell_length_b                   11.6432(5)
_cell_length_c                   13.4883(5)
_cell_measurement_reflns_used    4490
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.50
_cell_measurement_theta_min      2.43
_cell_volume                     1563.33(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_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_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25635
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             720.0
_exptl_crystal_size_max          0.45
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_refine_diff_density_max         0.718
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_refine_ls_number_reflns         7832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0510
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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^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                6258
_reflns_number_total             7832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02496f2.cif
_cod_data_source_block           Complex1
_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.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032813.cif.
;
_cod_original_cell_volume        1563.33(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032813