Trihaloacetic acids: an investigation of steric and inductive ligand effects on the synthesis of [Mn12O12(O2CCX3)16(H2O)4] single-molecule magnets
Jordi Gómez-Segura; Elsa Lhotel; Carley Paulsen; Dominique Luneau; Klaus Wurst; Jaume Veciana; Daniel Ruiz-Molina; Philippe Gerbier; New Journal of Chemistry 29 (2005) 499–; doi:10.1039/b411371c

data_7050022
_publ_section_title
;
 Trihaloacetic acids: an investigation of steric and inductive ligand
 effects on the synthesis of [Mn12O12(O2CCX3)16(H2O)4] single-molecule
 magnets
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              499
_journal_paper_doi               10.1039/b411371c
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C32 H15 F48 Mn12 O49.5'
_chemical_formula_weight         2762.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                95.6100(10)
_cell_angle_beta                 105.6670(10)
_cell_angle_gamma                106.9330(10)
_cell_formula_units_Z            2
_cell_length_a                   15.7890(8)
_cell_length_b                   19.5781(10)
_cell_length_c                   20.0640(10)
_cell_measurement_temperature    298(2)
_cell_volume                     5607.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.862
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36065
_diffrn_reflns_theta_full        28.87
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2670
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1351
_refine_ls_number_reflns         25386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.439
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                14412
_reflns_number_total             25386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411371c.txt
_cod_data_source_block           struc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32 H15 F48 Mn12 O49.50'
_cod_database_code               7050022