Bis(bipyridine) Ligands in Manganese Carboxylate Cluster Chemistry: Self-Assembly of a Cluster Complex with Two Butterfly-Like [Mn~4~(μ3^-^O)~2~]^8+^ Cores
Knapp, Michael J.; Hendrickson, David N.; Grillo, Vincent A.; Bollinger, John C.; Christou, George; Angewandte Chemie, International Edition 35 (1996) 1818–1820; doi:10.1002/anie.199618181

data_5000310
_publ_section_title
;
 Bis(bipyridine) Ligands in Manganese Carboxylate Cluster Chemistry:
 Self-Assembly of a Cluster Complex with Two Butterfly-Like 
 [Mn~4~(\m3^-^O)~2~]^8+^ Cores
;
_journal_issue                   16
_journal_name_full               'Angewandte Chemie, International Edition'
_journal_page_first              1818
_journal_page_last               1820
_journal_paper_doi               10.1002/anie.199618181
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C123 H199.5 Cl9.5 Mn8 N8 O44.75'
_chemical_formula_weight         3282.70
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.600(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.189(4)
_cell_length_b                   32.402(6)
_cell_length_c                   22.521(4)
_cell_measurement_temperature    108(2)
_cell_volume                     14602.4(46)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      108(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.1177
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9778
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             6852
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.490
_refine_ls_goodness_of_fit_obs   1.824
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         9505
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      2.158
_refine_ls_restrained_S_obs      2.826
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_obs          0.0914
_refine_ls_shift/esd_max         3.820
_refine_ls_shift/esd_mean        0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0400P)^2^+0.0000sin\q/\l]
 where P = 1.00000Fo^2^ + 0.00000Fc^2^
;
_refine_ls_wR_factor_all         0.2025
_refine_ls_wR_factor_obs         0.1777
_reflns_number_observed          5341
_reflns_number_total             9508
_reflns_observed_criterion       >2sigma(I)
_cod_original_formula_sum        'C123 H199.50 Cl9.50 Mn8 N8 O44.75'
_cod_database_code               5000310