Switching a 2D Co(II) layer to a 3D Co7-cluster-based metal-organic framework: syntheses, crystal structures, and magnetic properties.
Chen, Di-Ming; Ma, Xiao-Zhou; Zhang, Xue-Jing; Xu, Na; Cheng, Peng; Inorganic chemistry 54 (2015) 2976–2982; doi:10.1021/acs.inorgchem.5b00074

data_4346031
_publ_section_title
;
 Switching a 2D Co(II) layer to a 3D Co7-cluster-based metal-organic
 framework: syntheses, crystal structures, and magnetic properties.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2976
_journal_page_last               2982
_journal_paper_doi               10.1021/acs.inorgchem.5b00074
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C10 H9 Co N3 O3, 2(H2 O)'
_chemical_formula_sum            'C10 H13 Co N3 O5'
_chemical_formula_weight         314.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-09
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.977(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4105(9)
_cell_length_b                   6.9570(3)
_cell_length_c                   15.5927(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1231.06(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4262
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2172
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+0.4230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                1655
_reflns_number_total             2172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00074_si_002.cif
_cod_data_source_block           2
_cod_database_code               4346031
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H8(0.024) H4(0.025) H1(0.032) H2(0.032) H5(0.029) H7(0.024)
 H9B(0.023) H9A(0.023) H1AB(0.046) H1AA(0.046) H3A(0.049) H3B(0.049)
 Fixed X: H8(0.212) H4(-0.1553) H1(-0.1903) H2(0.0035) H5(0.0412) H7(0.21)
 H9B(-0.3393) H9A(-0.3406) H1AB(0.3203) H1AA(0.2655) H3A(-0.3695) H3B(-0.3767)
 Fixed Y: H8(0.2101) H4(0.7622) H1(0.2278) H2(0.2315) H5(0.7604) H7(0.7709)
 H9B(0.3837) H9A(0.6094) H1AB(-0.0514) H1AA(-0.0072) H3A(-0.1176) H3B(0.0815)
 Fixed Z: H8(0.6684) H4(0.5323) H1(0.6214) H2(0.6814) H5(0.5849) H7(0.692)
 H9B(0.4998) H9A(0.5017) H1AB(0.6028) H1AA(0.5216) H3A(0.5955) H3B(0.5914)
;
_olex2_submission_special_instructions 'No special instructions were received'