Structures and magnetic properties of Mn and Co inorganic‒organic frameworks with mixed linear dicarboxylate ligands
Saines, Paul J.; Barton, Phillip T.; Jain, Prashant; Cheetham, Anthony K.; CrystEngComm 14 (2012) 2711–; doi:10.1039/c2ce05947a

data_7207519
_publ_section_title
;
 Structures and magnetic properties of Mn and Co inorganic--organic
 frameworks with mixed linear dicarboxylate ligands
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2711
_journal_paper_doi               10.1039/c2ce05947a
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H34 Co6 O26, 5(H2 O)'
_chemical_formula_sum            'C22 H44 Co6 O31'
_chemical_formula_weight         1158.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-03-21T19:37:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                89.452(3)
_cell_angle_beta                 87.337(4)
_cell_angle_gamma                80.347(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0862(5)
_cell_length_b                   10.7299(5)
_cell_length_c                   19.5496(7)
_cell_measurement_reflns_used    4138
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.1208
_cell_measurement_theta_min      2.8729
_cell_measurement_wavelength     0.71073
_cell_volume                     1876.95(15)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction, 2010'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction, 2010'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction, 2010'
_computing_molecular_graphics    'Diamond (Brandenburg 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.1052
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14344
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    2.698
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.48
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8479
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+2.4525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                5540
_reflns_number_total             8479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce05947a.txt
_cod_data_source_block           2
_cod_database_code               7207519