A polymeric, layered bimetallic Mn(ii)Fe(iii) imidazolate network; crystal structure and magnetic properties
Lambert, François; Renault, Jean-Philippe; Policar, Clotilde; Morgenstern-Badarau, Irène; Cesario, Michèle; Chemical Communications  (2000) 35–; doi:10.1039/a907068k

data_7110753
_publ_section_title
;
 A polymeric, layered bimetallic Mn(ii)Fe(iii) imidazolate network;
 crystal structure and magnetic properties
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              35
_journal_paper_doi               10.1039/a907068k
_journal_year                    2000
_chemical_formula_sum            'C66 H48 F36 Fe2 Mn3 N20 O12'
_chemical_formula_weight         2273.76
_chemical_name_systematic        '[C66 H48 F36 Fe2 Mn3 N20 O12]n'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.328(9)
_cell_length_b                   18.328(9)
_cell_length_c                   48.798(20)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.1
_cell_volume                     14196(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7674
_diffrn_reflns_theta_max         25.81
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       prism
_exptl_crystal_F_000             6786
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.930
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2126
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.958
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/esd_mean        0.072
_refine_ls_shift/su_max          0.727
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1156P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1823
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                1273
_reflns_number_total             2132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907068ksup1.cif
_cod_data_source_block           mnfa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1156P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1156P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        14195.9(114)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7110753