Ionothermal Synthesis and Magnetic Studies of Novel Two-Dimensional Metal-Formate Frameworks
Paul J. Calderone; Paul M. Forster; Lauren A. Borkowski; Simon J. Teat; Mikhail Feygenson; Meigan C. Aronson; John B. Parise; Inorganic Chemistry 50 (2011) 2159–2167; doi:10.1021/ic1015548

data_4324584
_publ_contact_author_address
;Department of Geosciences
255 Earth and Space Sciences Building 
Stony Brook University
Stony Brook, NY 11794-2100
;
_publ_contact_author_email       jparise@notes.cc.sunysb.edu
_publ_contact_author_fax         '1-631-632-8240 '
_publ_contact_author_name        'John B. Parise'
_publ_contact_author_phone       '1-631-632-8196 '
_publ_section_title
;
 Ionothermal Synthesis and Magnetic Studies of Novel Two-Dimensional
 Metal-Formate Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2159
_journal_page_last               2167
_journal_paper_doi               10.1021/ic1015548
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C4 H4 Co O8, 2(C2 H8 N O)'
_chemical_formula_sum            'C8 H20 Co N2 O10'
_chemical_formula_weight         363.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 90.272(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8660(11)
_cell_length_b                   22.354(3)
_cell_length_c                   9.5820(15)
_cell_measurement_reflns_used    455
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      36.186
_cell_measurement_theta_min      7.825
_cell_volume                     1470.7(4)
_computing_cell_refinement       'SAINTPLUS (Bruker-AXS)'
_computing_data_collection       'SMART V5.051 (Bruker-AXS)'
_computing_data_reduction        'SAINTPLUS (Bruker-AXS)'
_computing_molecular_graphics    'ORTEP-3 V 2.02'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1778
_diffrn_reflns_av_sigmaI/netI    0.3425
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9079
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.82
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       plates
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.651
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3212
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.650
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0190P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                970
_reflns_number_total             3212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1015548_si_002_1.cif
_cod_data_source_block           structure1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4324584