Two octanuclear gallium metallamacrocycles of topologically different connectivities.
Park, Mira; John, Rohith P.; Moon, Dohyun; Lee, Kyungjin; Kim, Ghyung Hwa; Lah, Myoung Soo; Dalton transactions (Cambridge, England : 2003)  (2007) 5412–5418; doi:10.1039/b710531b

data_7006232
_publ_section_title
;
 Two octanuclear gallium metallamacrocycles of topologically different
 connectivities.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5412
_journal_page_last               5418
_journal_paper_doi               10.1039/b710531b
_journal_year                    2007
_chemical_formula_sum            'C252 H363 Ga16 N32 O81.5'
_chemical_formula_weight         6260.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 127.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   49.314(10)
_cell_length_b                   19.934(4)
_cell_length_c                   36.554(7)
_cell_measurement_reflns_used    74658
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.29
_cell_measurement_theta_min      1.65
_cell_volume                     28660(15)
_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      90(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            74658
_diffrn_reflns_theta_full        30.29
_diffrn_reflns_theta_max         30.29
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.6960
_exptl_absorpt_correction_T_min  0.6513
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             12988
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.00113(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   0.986
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3511
_refine_ls_number_reflns         74658
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1148P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                57095
_reflns_number_total             74658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710531b.txt
_cod_data_source_block           p6_29mo_complex1
_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_cell_volume        28660(10)
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        'C252 H363 Ga16 N32 O81.50'
_cod_database_code               7006232