Metamagnetic behavior and moisture-absorption induced reversible network assembly of a cobalt-1,2,4-benzenetricarboxylate supramolecular network
Chung, Huey-Ting; Yang, Chen-I; Yang, En-Che; Peng, Chia-Chien; Tsai, Hui-Lien; Liu, Yen-Hsiang; CrystEngComm 14 (2012) 1317–; doi:10.1039/c1ce06182h

data_7207195
_publ_section_title
;
 Metamagnetic behavior and moisture-absorption induced reversible network
 assembly of a cobalt-1,2,4-benzenetricarboxylate supramolecular network
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1317
_journal_paper_doi               10.1039/c1ce06182h
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C9 H8 Co O8, H2 O'
_chemical_formula_sum            'C9 H10 Co O9'
_chemical_formula_weight         321.1
_chemical_name_common            HT18A
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2011-01-26T15:02:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                78.221(2)
_cell_angle_beta                 89.685(2)
_cell_angle_gamma                64.885(5)
_cell_formula_units_Z            2
_cell_length_a                   6.9177(5)
_cell_length_b                   7.2342(4)
_cell_length_c                   12.4632(10)
_cell_measurement_reflns_used    17986
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     550.53(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.756915E-1
_diffrn_orient_matrix_UB_12      -0.621955E-1
_diffrn_orient_matrix_UB_13      0.538584E-1
_diffrn_orient_matrix_UB_21      0.138657
_diffrn_orient_matrix_UB_22      -0.901653E-1
_diffrn_orient_matrix_UB_23      0.463189E-1
_diffrn_orient_matrix_UB_31      -0.273659E-1
_diffrn_orient_matrix_UB_32      0.111925
_diffrn_orient_matrix_UB_33      0.415742E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7386
_diffrn_reflns_reduction_process
;
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         3.19
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.9230
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.768
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.108
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1331P)^2^+1.8675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2266
_refine_ls_wR_factor_ref         0.2399
_reflns_number_gt                1552
_reflns_number_total             1999
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1ce06182h.txt
_cod_data_source_block           p-1
_cod_database_code               7207195