Three-Dimensional Helical Coordination Networks of a Hexanuclear Manganese Metallamacrocycle as a Helical Tecton
Dohyun Moon; Jiheh Song; Beom Jin Kim; Byoung Jin Suh; Myoung Soo Lah; Inorganic Chemistry 43 (2004) 8230–8232; doi:10.1021/ic049393j

data_4312292
_publ_contact_author_address
;
Department of Chemistry and Applied Chemistry, 
College of Science and Technology, Hanyang University, 
1271 Sa-1-dong, Ansan, Kyunggi-Do 426-791, 
Korea
;
_publ_contact_author_email       mslah@hanyang.ac.kr
_publ_contact_author_fax         +82-31-407-3863
_publ_contact_author_name
;
Myoung Soo Lah
;
_publ_contact_author_phone       +82-31-400-5496
_publ_section_title
;
 Three-Dimensional Helical Coordination Networks of a Hexanuclear
 Manganese Metallamacrocycle as a Helical Tecton
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8230
_journal_page_last               8232
_journal_paper_doi               10.1021/ic049393j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C94 H134 Mn4 N12 O14'
_chemical_formula_weight         1875.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   51.668(5)
_cell_length_b                   51.668(5)
_cell_length_c                   20.345(3)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.57
_cell_volume                     47036(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65842
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.8150
_exptl_absorpt_correction_T_min  0.7839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             17892
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         18449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0818
_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^)+(0.1607P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2258
_refine_ls_wR_factor_ref         0.2540
_reflns_number_gt                8763
_reflns_number_total             18449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049393jsi20040920_014630_1.cif
_cod_data_source_block           network_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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        47035(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4312292