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_4341852
_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         'C68 H32 Co3 F24 O16, 2(C6 H16 N)'
_chemical_formula_sum            'C80 H64 Co3 F24 N2 O16'
_chemical_formula_weight         1942.12
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                83.886(2)
_cell_angle_beta                 89.474(2)
_cell_angle_gamma                66.4220(10)
_cell_formula_units_Z            1
_cell_length_a                   12.7610(4)
_cell_length_b                   13.2384(4)
_cell_length_c                   13.7262(5)
_cell_measurement_reflns_used    4402
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      60.47
_cell_measurement_theta_min      3.24
_cell_volume                     2111.74(12)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_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      296.15
_diffrn_measured_fraction_theta_full 0.849
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_Laue_measured_fraction_full 0.849
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19121
_diffrn_reflns_point_group_measured_fraction_full 0.849
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         62.343
_diffrn_reflns_theta_min         3.240
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.616
_exptl_absorpt_correction_T_max  0.6036
_exptl_absorpt_correction_T_min  0.2836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             983
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.038
_refine_diff_density_min         -0.051
_refine_diff_density_rms         0.010
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         6497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0907P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4504
_reflns_number_total             6497
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501898x_si_002.cif
_cod_data_source_block           cbco52a_0m
_cod_database_code               4341852
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.604
_shelx_estimated_absorpt_t_min   0.284
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19E(H19A,H19B), C21P(H21A,H21B), C17R(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C3E(H3E), C27E(H27E), C29E(H29E), C6E(H6E), C7E(H7E), C12E(H12E), C16E(H16E),
 C15J(H15J), C13S(H13S), C33F(H33F), C34E(H34E), C36Q(H36Q), C26V(H26V),
 C37D(H37D), C30Q(H30Q), C4FT(H4FT)
2.c Idealised Me refined as rotating group:
 C22F(H22A,H22B,H22C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C)
;
_shelx_res_checksum              6573
_shelx_hkl_checksum              81218
_olex2_submission_special_instructions 'No special instructions were received'