Positional isomeric tunable two Co(ii) 6-connected 3-D frameworks with pentanuclear to binuclear units: structures, ion-exchange and magnetic properties.
Han, Min-Le; Duan, Ya-Ping; Li, Dong-Sheng; Wang, Hai-Bin; Zhao, Jun; Wang, Yao-Yu; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15450–15456; doi:10.1039/c4dt01086h

data_7031620
_publ_section_title
;
 Positional isomeric tunable two Co(ii) 6-connected 3-D frameworks with
 pentanuclear to binuclear units: structures, ion-exchange and magnetic
 properties.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15450
_journal_page_last               15456
_journal_paper_doi               10.1039/c4dt01086h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C86 H82 Cl2 Co5 N16 O22'
_chemical_formula_weight         2057.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.020(8)
_cell_angle_beta                 94.659(5)
_cell_angle_gamma                101.286(6)
_cell_formula_units_Z            1
_cell_length_a                   11.949(6)
_cell_length_b                   12.429(5)
_cell_length_c                   16.064(7)
_cell_measurement_temperature    296(2)
_cell_volume                     2326.1(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21213
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.8552
_exptl_absorpt_correction_T_min  0.8160
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1055
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8637
_refine_ls_number_restraints     386
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0832P)^2^+1.8006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                7558
_reflns_number_total             8637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01086h2.cif
_cod_data_source_block           z
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031619--7031620.cif.
;
_cod_original_cell_volume        2326.2(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031620