3,6-Connected Metal‒Organic Frameworks Based on Triscarboxylate as a 3-Connected Organic Node and a Linear Trinuclear Co3(COO)6Secondary Building Unit as a 6-Connected Node
Kim, Dongwook; Song, Xiaokai; Yoon, Jung Hee; Lah, Myoung Soo; Crystal Growth & Design 12 (2012) 4186–; doi:10.1021/cg300686n

data_4506549
_publ_section_title
;
 3,6-Connected Metal--Organic Frameworks Based on Triscarboxylate as a
 3-Connected Organic Node and a Linear Trinuclear Co3(COO)6Secondary
 Building Unit as a 6-Connected Node
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4186
_journal_paper_doi               10.1021/cg300686n
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C86 H102 Co3 N8 O20'
_chemical_formula_weight         1744.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.341(3)
_cell_length_b                   25.960(5)
_cell_length_c                   13.670(3)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     4327.8(17)
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_collection       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_molecular_graphics    'Diamond 3.1e,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41331
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.9504
_exptl_absorpt_correction_T_min  0.7151
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1830
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9878
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+3.5761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                6342
_reflns_number_total             9878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300686n_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4327.9(15)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4506549