Co-crystallisation of competing structural modes in geometrically constrained Jahn-Teller manganese(iii) complexes.
Murray, Caroline; Gildea, Brendan; Müller-Bunz, Helge; Harding, Charles J.; Morgan, Grace G.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 14487–14489; doi:10.1039/c2dt31742g

data_7020506
_publ_section_title
;
 Co-crystallisation of competing structural modes in geometrically
 constrained Jahn-Teller manganese(iii) complexes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14487
_journal_page_last               14489
_journal_paper_doi               10.1039/c2dt31742g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C28 H22 Cl4 Mn N4 O2, C32 H34 Cl4 Mn N4 O4, 2 (Cl O4)'
_chemical_formula_sum            'C60 H56 Cl10 Mn2 N8 O14'
_chemical_formula_weight         1577.51
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.014(2)
_cell_angle_beta                 96.329(2)
_cell_angle_gamma                115.590(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3459(11)
_cell_length_b                   10.6187(11)
_cell_length_c                   17.4583(19)
_cell_measurement_reflns_used    5691
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      2.30
_cell_volume                     1666.0(3)
_computing_cell_refinement       'Bruker SAINT'
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12358
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         26.69
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) for selected reflections was 0.043 before and 0.019 after
correction. The Ratio of minimum to maximum transmission is 0.735259.
The \l/2 correction factor is 0.0015
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0627P)^2^+0.6333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                5210
_reflns_number_total             6193
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt31742g.txt
_cod_data_source_block           mor125
_cod_database_code               7020506