Tuning the magnetic properties of transition metal MOFs by metal‒oxygen condensation control: the relation between synthesis temperature, SBU nuclearity and carboxylate geometry
Bernini, Maria C.; Platero-Prats, Ana E.; Snejko, Natalia; Gutiérrez-Puebla, Enrique; Labrador, Ana; Sáez-Puche, Regino; Romero de Paz, Julio; Monge, M. Angeles; CrystEngComm 14 (2012) 5493–; doi:10.1039/c2ce06563k

data_7208168
_publ_section_title
;
 Tuning the magnetic properties of transition metal MOFs by metal--oxygen
 condensation control: the relation between synthesis temperature, SBU
 nuclearity and carboxylate geometry
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5493
_journal_paper_doi               10.1039/c2ce06563k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C51 H25 F18 Mn2 O12'
_chemical_formula_sum            'C51 H25 F18 Mn2 O12'
_chemical_formula_weight         1281.59
_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                 95.275(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.9337(15)
_cell_length_b                   7.3362(3)
_cell_length_c                   22.4953(11)
_cell_measurement_reflns_used    6181
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      61.86
_cell_measurement_theta_min      2.78
_cell_volume                     5247.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17122
_diffrn_reflns_theta_full        62.40
_diffrn_reflns_theta_max         62.40
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    5.062
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_correction_T_min  0.1511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         4101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                3290
_reflns_number_total             4101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06563k.txt
_cod_data_source_block           cbmn3_b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7208168