Steric control of the nuclearity of metallamacrocycles: formation of a hexanuclear gallium metalladiazamacrocycle and a hexadecanuclear manganese metalladiazamacrocycle
Lee, Kyungjin; John, Rohith P.; Park, Mira; Moon, Dohyun; Ri, Hyeong-Cheol; Kim, Ghyung Hwa; Lah, Myoung Soo; Dalton Transactions  (2008) 131–; doi:10.1039/b711686a

data_7003085
_publ_section_title
;
 Steric control of the nuclearity of metallamacrocycles: formation of a
 hexanuclear gallium metalladiazamacrocycle and a hexadecanuclear
 manganese metalladiazamacrocycle
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              131
_journal_paper_doi               10.1039/b711686a
_journal_year                    2008
_chemical_formula_sum            'C368 H344 Mn16 N32 O72 S16'
_chemical_formula_weight         7758.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
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_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   39.134(6)
_cell_length_b                   39.134(6)
_cell_length_c                   14.553(3)
_cell_measurement_reflns_used    35175
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      1.56
_cell_volume                     22287(7)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210'
_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      103(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       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal'
_diffrn_radiation_source         'Fixed gap multiple wiggler beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0687
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_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            125699
_diffrn_reflns_theta_full        30.42
_diffrn_reflns_theta_max         30.42
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.9446
_exptl_absorpt_correction_T_min  0.8934
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             7680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.607
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    ridden
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1168
_refine_ls_number_reflns         35175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.1877
_refine_ls_R_factor_gt           0.0742
_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^)+(0.1375P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2451
_reflns_number_gt                10456
_reflns_number_total             35175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711686a.txt
_cod_data_source_block           structure2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 'Empirical' changed to
'empirical' 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        22288(6)
_cod_original_sg_symbol_H-M      P4/n
_cod_database_code               7003085