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_4346030
_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
'0.5(C20 H16 Cl2 Co2 N6 O4), H3 O, 0.5(H4 O2), 0.67(O)'
_chemical_formula_sum            'C10 H13 Cl Co N3 O4.5'
_chemical_formula_weight         341.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-06
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4975)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.467(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.687(2)
_cell_length_b                   7.2468(7)
_cell_length_c                   11.5369(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1402.6(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.1173
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2631
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1344
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0807P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                957
_reflns_number_total             1344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00074_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        1402.6(2)
_cod_original_formula_sum        'C10 H13 Cl Co N3 O4.50'
_cod_database_code               4346030
_olex2_refinement_description
;
1. Others
 Fixed Sof: H7A(0.5) H7B(0.5) H1AA(0.5) H0AA(0.5) H0AB(0.5) O1(0.33)
 Fixed U12: N3(0) C5(0) C6(0) C7(0) C12(0) Cl1(0) O1AA(0) O0AA(0)
 Fixed U23: N3(0) C5(0) C6(0) C7(0) C12(0) Cl1(0) O1AA(0) O0AA(0)
 Fixed Uiso: H7A(0.019) H7B(0.019) H9(0.021) H10(0.022) H11(0.024) H1AA(0.059)
 H1AB(0.059) H0AA(0.059) H0AB(0.059)
 Fixed X: Co1(0.25) H7A(0.0278) H7B(0.0278) H9(0.1981) H10(0.1603) H11(0.1044)
 H1AA(-0.0682) H1AB(-0.1163) H0AA(0.0939) H0AB(0.043)
 Fixed Y: Co1(0.25) N3(0) C5(0) C6(0) C7(0) H7A(0.1085) H7B(-0.1085)
 H9(0.2697) H10(0.2757) H11(0.2762) C12(0) Cl1(0.5) O1AA(0.5) O0AA(0.5)
 H1AA(0.4762) H1AB(0.5682) H0AA(0.6074) H0AB(0.4633)
 Fixed Z: Co1(0) H7A(0.6861) H7B(0.6861) H9(0.2533) H10(0.4167) H11(0.5738)
 H1AA(0.3351) H1AB(0.2314) H0AA(0.2676) H0AB(0.2715)
;
_olex2_submission_special_instructions 'No special instructions were received'