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_7050020
_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            'C28 H26 Br30 Mn6 O27'
_chemical_formula_weight         3521.43
_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                102.610(2)
_cell_angle_beta                 92.898(2)
_cell_angle_gamma                113.902(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8846(5)
_cell_length_b                   14.8256(4)
_cell_length_c                   21.8859(7)
_cell_measurement_reflns_used    23717
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      1.0
_cell_volume                     3970.4(2)
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Kappa CCD'
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15953
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    16.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3220
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         8447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0982P)^2^+40.9071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                6240
_reflns_number_total             8447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411371c.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050020