Novel 48-Membered Hexadecanuclear and 60-Membered Icosanuclear Manganese Metallamacrocycles
Wenlong Liu; Kyungjin Lee; Mira Park; Rohith P. John; Dohyun Moon; Yang Zou; Xinfang Liu; Hyeong-Cheol Ri; Ghyung Hwa Kim; Myoung Soo Lah; Inorganic Chemistry 47 (2008) 8807–8812; doi:10.1021/ic800708z

data_4305737
_publ_section_title
;
Novel 48-Membered Hexadecanuclear and 60-Membered Icosanuclear Manganese
Metallamacrocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8807
_journal_page_last               8812
_journal_paper_doi               10.1021/ic800708z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C350.5 H299.5 Mn16 N33.5 O64'
_chemical_formula_weight         6883.78
_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                92.10(3)
_cell_angle_beta                 94.25(3)
_cell_angle_gamma                108.33(3)
_cell_formula_units_Z            2
_cell_length_a                   26.669(5)
_cell_length_b                   28.258(6)
_cell_length_c                   30.076(6)
_cell_measurement_reflns_used    55652
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.95
_cell_measurement_theta_min      0.97
_cell_volume                     21413(8)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal monoch'
_diffrn_radiation_source         'Fixed gap multiple wiggler beamline'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55652
_diffrn_reflns_theta_full        22.95
_diffrn_reflns_theta_max         22.95
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_correction_T_min  0.8605
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7098
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4164
_refine_ls_number_reflns         55652
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0723
_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^)+(0.1497P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2258
_reflns_number_gt                30724
_reflns_number_total             55652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800708z_si_001_1.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        21414(7)
_cod_original_formula_sum        'C350.50 H299.50 Mn16 N33.50 O64'
_cod_database_code               4305737