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_7003084
_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            'C150 H169 Ga6 N12 O33.5'
_chemical_formula_weight         3094.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 107.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.918(3)
_cell_length_b                   27.325(6)
_cell_length_c                   16.928(3)
_cell_measurement_reflns_used    41821
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      1.47
_cell_volume                     7482(3)
_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      99(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41821
_diffrn_reflns_theta_full        30.44
_diffrn_reflns_theta_max         30.44
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_correction_T_min  0.8037
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3214
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0077(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         23484
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0589
_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^)+(0.1157P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                15096
_reflns_number_total             23484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711686a.txt
_cod_data_source_block           structure1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C150 H169 Ga6 N12 O33.50'
_cod_database_code               7003084