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_4324585
_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 Ni O8, 2(C2 H8 N O)'
_chemical_formula_sum            'C8 H20 N2 Ni O10'
_chemical_formula_weight         362.95
_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                 90.3620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8790(4)
_cell_length_b                   22.3630(12)
_cell_length_c                   9.5220(5)
_cell_measurement_reflns_used    462
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      36.267
_cell_measurement_theta_min      7.413
_cell_volume                     1464.79(14)
_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    'SIR2004 (Burla et al.,2005)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8490
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       plates
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.793
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3197
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.799
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0496P)^2^+2.1056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                2469
_reflns_number_total             3197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1015548_si_002_2.cif
_cod_data_source_block           structure2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4324585