Interpenetrated (8,3)-c and (10,3)-b Metal‒Organic Frameworks Based on {FeIII3} and {FeIII2CoII} Pivalate Spin Clusters
Botezat, Olga; van Leusen, Jan; Kravtsov, Victor Ch.; Filippova, Irina G.; Hauser, Jürg; Speldrich, Manfred; Hermann, Raphaël P.; Krämer, Karl W.; Liu, Shi-Xia; Decurtins, Silvio; Kögerler, Paul; Baca, Svetlana G.; Crystal Growth & Design 14 (2014) 4721–; doi:10.1021/cg5008236

data_4511759
_publ_section_title
;
 Interpenetrated (8,3)-c and (10,3)-b Metal--Organic Frameworks Based on
 {FeIII3} and {FeIII2CoII} Pivalate Spin Clusters
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4721
_journal_paper_doi               10.1021/cg5008236
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C80 H126 Co2 Fe4 N6 O26'
_chemical_formula_weight         1929.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 105.291(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.5845(7)
_cell_length_b                   24.5597(7)
_cell_length_c                   19.0518(7)
_cell_measurement_reflns_used    11489
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.1680
_cell_measurement_theta_min      1.6470
_cell_volume                     11547.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'superNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61440
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         64563
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.95503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
(compiled Apr  6 2011,09:17:13)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.2378
_exptl_crystal_size_mid          0.0524
_exptl_crystal_size_min          0.0362
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         11941
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0667
_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^)+(0.1249P)^2^+15.4144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2119
_reflns_number_gt                8726
_reflns_number_total             11941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5008236_si_003.cif
_cod_data_source_block           11sd037c4c_0.3
_cod_depositor_comments
'Adding full bibliography for 4511759--4511760.cif.'
_cod_original_cell_volume        11547.4(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4511759