Hydrothermal synthesis of a thermally stable porous supramolecular π‒π framework: [{Co2(C12H8N2)4(μ-C4O4)(OH2)2}C4O4]·8H2O
Lai, Szu-Fan; Cheng, Ching-Yuan; Lin, Kuan-Jiuh; Chemical Communications  (2001) 1082–; doi:10.1039/b100921o

data_7114887
_publ_contact_author
;
Kuan-Jiuh Lin
Department of Chemistry
National Chung-Hsing University,
Institute of Chemistry, Academia Sinica
Taipei
TAIWAN
;
_publ_section_title
;
 Hydrothermal synthesis of a thermally stable porous supramolecular \p--\p
 framework: [{Co2(C12H8N2)4(\m-C4O4)(OH2)2}C4O4]&#x00B7;8H2O
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1082
_journal_paper_doi               10.1039/b100921o
_journal_year                    2001
_chemical_formula_sum            'C28 H26 Co N4 O9'
_chemical_formula_weight         621.46
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                93.33(2)
_cell_angle_beta                 101.21(3)
_cell_angle_gamma                110.44(2)
_cell_formula_units_Z            2
_cell_length_a                   9.918(3)
_cell_length_b                   11.292(2)
_cell_length_c                   13.276(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1353.7(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4757
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.697
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.925
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         4757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_obs          0.0405
_refine_ls_shift/esd_max         -5.486
_refine_ls_shift/esd_mean        0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1207
_refine_ls_wR_factor_obs         0.1034
_reflns_number_observed          2804
_reflns_number_total             4757
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b100921o.txt
_cod_data_source_block           1508
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Tricliniuc' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1353.8(7)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7114887