Co(II) Metal−Organic Frameworks (MOFs) Assembled from Asymmetric Semirigid Multicarboxylate Ligands: Synthesis, Crystal Structures, and Magnetic Properties
Wang, Hailong; Zhang, Daopeng; Sun, Daofeng; Chen, Yuting; Zhang, Li-Fang; Tian, Laijin; Jiang, Jianzhuang; Ni, Zhong-Hai; Crystal Growth & Design 9 (2009) 5273–; doi:10.1021/cg900788h

data_4509761
_publ_section_title
;
 Co(II) Metal&#x2212;Organic Frameworks (MOFs) Assembled from Asymmetric
 Semirigid Multicarboxylate Ligands: Synthesis, Crystal Structures, and
 Magnetic Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5273
_journal_paper_doi               10.1021/cg900788h
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C70 H58 Co3 N8 O20, 6(H2 O)'
_chemical_formula_sum            'C35 H35 Co1.5 N4 O13'
_chemical_formula_weight         808.07
_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-97
_cell_angle_alpha                79.460(2)
_cell_angle_beta                 79.462(2)
_cell_angle_gamma                66.512(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3521(9)
_cell_length_b                   11.3471(12)
_cell_length_c                   18.8078(18)
_cell_measurement_reflns_used    3586
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      2.46
_cell_volume                     1786.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w 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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8934
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.9263
_exptl_absorpt_correction_T_min  0.8294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             835
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6216
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                4238
_reflns_number_total             6216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900788hsup1.cif
_cod_data_source_block           4
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C35 H35 Co1.50 N4 O13'
_cod_database_code               4509761