Unprecedented (3,10)-connected 2-D metal-organic framework constructed from octanuclear cobalt(II) clusters and a new bifunctional ligand.
Zou, Wen-Qiang; Wang, Ming-Sheng; Li, Yan; Wu, A-Qing; Zheng, Fa-Kun; Chen, Qi-Yong; Guo, Guo-Cong; Huang, Jin-Shun; Inorganic chemistry 46 (2007) 6852–6854; doi:10.1021/ic700820d

data_4339876
_publ_section_title
;
 Unprecedented (3,10)-connected 2-D metal-organic framework constructed
 from octanuclear cobalt(II) clusters and a new bifunctional ligand.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6852
_journal_page_last               6854
_journal_paper_doi               10.1021/ic700820d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '[Co8(L1)6(OH)4(H2O)4]5H2O'
_chemical_formula_sum            'C96 H76 Co8 N18 O37'
_chemical_formula_weight         2545.19
_chemical_melting_point          ?
_chemical_name_common            '[Co8(L1)6(OH)4(H2O)4]5H2O'
_chemical_name_systematic        '[Co8(L1)6(OH)4(H2O)4]5H2O'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.430(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.580(7)
_cell_length_b                   11.021(2)
_cell_length_c                   22.269(4)
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0103
_cell_volume                     9915(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp.,2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp.,2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp.,2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5 (Siemens, 1994)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku SATURN70'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37099
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5160
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         11261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0782P)^2^+31.0778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                9503
_reflns_number_total             11261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700820d.cif
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not
given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 

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 
;
_cod_original_cell_volume        9914(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4339876