Synthesis of a Co(ii)‒imidazolate framework from an anionic linker precursor: gas-sorption and magnetic properties
Mondal, Suvendu Sekhar; Bhunia, Asamanjoy; Demeshko, Serhiy; Kelling, Alexandra; Schilde, Uwe; Janiak, Christoph; Holdt, Hans-Jürgen; CrystEngComm 16 (2014) 39–; doi:10.1039/c3ce42040j

data_7214097
_publ_section_title
;
 Synthesis of a Co(ii)--imidazolate framework from an anionic linker
 precursor: gas-sorption and magnetic properties
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              39
_journal_paper_doi               10.1039/c3ce42040j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C6 H6 Co N4 O2, 0.5(C3 H7 N O) '
_chemical_formula_sum            'C7.5 H9.5 Co N4.5 O2.5'
_chemical_formula_weight         261.63
_chemical_name_systematic
;
 (2-methyl-imidazolate-4-amide-5-imidato)-cobalt(II) dimethylformamide solvate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   17.7780(13)
_cell_length_b                   17.7780(13)
_cell_length_c                   18.6529(13)
_cell_measurement_reflns_used    10025
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      1.72
_cell_volume                     5105.6(6)
_computing_cell_refinement       'X-AREA (Stoe, 2004)'
_computing_data_collection       'X-AREA (Stoe, 2004)'
_computing_data_reduction        'X-RED (Stoe, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measurement_details
; 
 180 frames, 5 min exposure time
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\w scan, \d \w = 1.0 deg'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11007
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  0.8078
_exptl_absorpt_correction_T_min  0.7279
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-Red (Stoe, 2004)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2394
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0715P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                1304
_reflns_number_total             2002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42040j.txt
_cod_data_source_block           IFP-5
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C7.50 H9.50 Co N4.50 O2.50'
_cod_database_code               7214097