An oxo-centred trinuclear Fe^III^ complex: triaquahexakis(μ~2~-betaine-<i>O</i>:<i>O</i>')-μ~3~-oxo-triiron(III) bis(tetrachloromanganate) trichloride hexahydrate
Ramos Silva, M.; Matos Beja, A.; Paixão, J. A.; Alte da Veiga, L.; Martin-Gil, J.; Acta Crystallographica Section C 57 (2001) 542–545; doi:10.1107/S0108270101002876

data_2011989
_publ_section_title
;
 An oxo-centred trinuclear Fe^III^ complex:
 triaquahexakis(\m~2~-betaine-<i>O</i>:<i>O</i>')-\m~3~-oxo-triiron(III)
 bis(tetrachloromanganate) trichloride hexahydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              542
_journal_page_last               545
_journal_paper_doi               10.1107/S0108270101002876
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Fe3 (C5 H11 NO2 )6 O(H2 O)3 ]Cl3 (MnCl4 )2 , 6H2 O'
_chemical_formula_moiety
;
C30 H72 Fe3 N6 O16 7+ , 2Cl4 Mn 2- , 3Cl - , 6H2 O'
;
_chemical_formula_sum            'C30 H84 Cl11 Fe3 Mn2 N6 O22'
_chemical_formula_weight         1548.41
_chemical_name_systematic
;
 Triaqua-hexakis-(\m-betaine)-\m~3~-oxo-
triiron(III) trichloride bis(tetrachloromanganate) hexahydrate
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   12.5921(15)
_cell_length_b                   12.5921(15)
_cell_length_c                   73.721(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.14
_cell_measurement_theta_min      9.89
_cell_volume                     10123(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .990
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0437
_diffrn_reflns_av_sigmaI/netI    .0733
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       94
_diffrn_reflns_limit_l_min       -90
_diffrn_reflns_number            3330
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  .9123
_exptl_absorpt_correction_T_min  .8353
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'translucent light orange'
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4782
_exptl_crystal_size_max          .29
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .533
_refine_diff_density_min         -.569
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2570
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      .996
_refine_ls_R_factor_all          .1193
_refine_ls_R_factor_gt           .0399
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+8.7323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1121
_reflns_number_gt                1499
_reflns_number_total             2570
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1445.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2011989
_cod_database_fobs_code          2011989