Synthesis, Physical Properties, Multitemperature Crystal Structure, and 20 K Synchrotron X-ray Charge Density of a Magnetic Metal Organic Framework Structure, Mn~3~[C~8~O~4~H~4~]~3~(C~5~H~11~ON)~2~
Rasmus D. Poulsen; Anders Bentien; Marie Chevalier; Bo B. Iversen; Journal of the American Chemical Society 127 (2005) 9156–9166; doi:10.1021/ja051233z

data_4111773
_publ_contact_author_address
;University of Aarhus
Department of Chemistry
Laboratory of Inorganic Chemistry
Langelandsgade 140
DK-8000 Aarhus C
Denmark
;
_publ_contact_author_email       bo@chem.au.dk
_publ_contact_author_fax         '+458619 6199'
_publ_contact_author_name        'Professor Bo B. Iversen'
_publ_contact_author_phone       +4589423969
_publ_section_title
;
 Synthesis, Physical Properties, Multitemperature Crystal Structure, and
 20 K Synchrotron X-ray Charge Density of a Magnetic Metal Organic
 Framework Structure, Mn~3~[C~8~O~4~H~4~]~3~(C~5~H~11~ON)~2~
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9156
_journal_page_last               9166
_journal_paper_doi               10.1021/ja051233z
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C34 H34 Mn3 N2 O14'
_chemical_formula_weight         859.45
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 94.172
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   19.1076
_cell_length_b                   10.6527
_cell_length_c                   17.3907
_cell_measurement_reflns_used    17679
_cell_measurement_temperature    20
_cell_measurement_theta_max      29.943
_cell_measurement_theta_min      2.221
_cell_volume                     3530.454
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_method       \p
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.394
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            198090
_diffrn_reflns_theta_max         29.87
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  1.01
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       trapezshaped
_exptl_crystal_size_max          0.0875
_exptl_crystal_size_mid          0.0813
_exptl_crystal_size_min          0.0750
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.6320
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         12388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
     calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0740
_reflns_number_observed          12388
_reflns_number_total             21225
_reflns_observed_criterion       I>2u(I)
_cod_data_source_file            ja051233zsi20050224_053535.cif
_cod_data_source_block           DEF
_cod_depositor_comments
;
 Marking atoms 'DUM0', 'DUM1', 'DUM2' and 'DUM3' as dummy atoms.

 Antanas Vaitkus,
 2017-02-20
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4111773