Bollinger, John C.;   () –; doi:

data_5000313
_chemical_formula_sum            'C48 H54 Br4 Mn4 N12 O6'
_chemical_formula_weight         1434.44
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                95.966(6)
_cell_angle_beta                 92.748(6)
_cell_angle_gamma                65.207(4)
_cell_formula_units_Z            1
_cell_length_a                   11.4634(12)
_cell_length_b                   12.6097(13)
_cell_length_c                   11.0836(13)
_cell_measurement_reflns_used    106
_cell_measurement_temperature    -164
_cell_volume                     1446.6(3)
_computing_cell_refinement       XTEL
_computing_data_collection       PCPS
_computing_data_reduction        XTEL
_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      293(2)
_diffrn_measurement_device       Picker
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0554
_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       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7252
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.15
_diffrn_standards_interval_count 200
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    3.670
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             714
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.794
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.435
_refine_ls_goodness_of_fit_obs   1.532
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         3766
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.435
_refine_ls_restrained_S_obs      1.532
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_obs          0.0458
_refine_ls_shift/esd_max         0.076
_refine_ls_shift/esd_mean        0.005
_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         0.1115
_refine_ls_wR_factor_obs         0.1053
_reflns_number_observed          3030
_reflns_number_total             3766
_reflns_observed_criterion       >2sigma(I)
_cod_database_code               5000313