Unusual Magnetic Behaviors and Electronic Configurations Driven by Diverse Co(II) or Mn(II) MOF Architectures.
Bernini, María Celeste; de Paz, Julio Romero; Snejko, Natalia; Sáez-Puche, Regino; Gutierrez-Puebla, Enrique; Monge, María Ángeles; Inorganic chemistry  (2014) 141204082337009–; doi:10.1021/ic501898x

data_4341853
_publ_section_title
;
 Unusual Magnetic Behaviors and Electronic Configurations Driven by
 Diverse Co(II) or Mn(II) MOF Architectures.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141204082337009
_journal_paper_doi               10.1021/ic501898x
_journal_year                    2014
_chemical_formula_moiety         '0.5(C136 H64 Co6 F48 O32), 2(C6 H N)'
_chemical_formula_sum            'C80 H62 Co3 F24 N2 O16'
_chemical_formula_weight         1940.10
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-09-29
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.4580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3614(8)
_cell_length_b                   25.6247(17)
_cell_length_c                   13.7747(9)
_cell_measurement_reflns_used    6271
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.09
_cell_measurement_theta_min      2.29
_cell_volume                     4355.3(5)
_computing_cell_refinement       'SAINT v6.28A (Bruker, 2002)'
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_av_unetI/netI     0.1288
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34982
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         1.681
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.277149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.03 (Bruker,200?) was used for absorption correction.
R(int) was 0.1164 before and 0.0748 after correction.
The Ratio of minimum to maximum transmission is 0.2771.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1962
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8863
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1250P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4771
_reflns_number_total             8863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501898x_si_003.cif
_cod_data_source_block           data2t
_cod_database_code               4341853
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.948
_shelx_estimated_absorpt_t_min   0.876
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N1-C39
 1.52 with sigma of 0.02
 N1-C39
 1.52 with sigma of 0.02
 C39-N1
 1.52 with sigma of 0.02
 C39-N1
 1.6 with sigma of 0.02
 C39-C43
 1.8 with sigma of 0.02
 C39-C43
 1.7 with sigma of 0.02
 C40-C41
 1.55 with sigma of 0.02
 C39-C40
 2.5 with sigma of 0.02
3. Others
 Fixed X: Co1(0.5)
 Fixed Y: Co1(0.5)
 Fixed Z: Co1(0)
4.a Everything fixed:
 C38, C39, C40, C41, C42, C43, N1(O6)
4.b Ternary CH refined with riding coordinates:
 N1(H1)
4.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C11(H11), C29(H29), C7(H7), C8(H8), C21(H21), C24(H24), C10(H10),
 C20(H20), C32(H32), C30(H30), C17(H17), C33(H33), C16(H16), C4(H4), C35(H35)
;
_shelx_res_checksum              8199
_shelx_hkl_checksum              9222
_olex2_submission_special_instructions 'No special instructions were received'