Binuclear and trinuclear complexes of exoO(2)-cyclam.
White, Vivienne A.; Johnstone, Russell D. L.; McCall, Keri L.; Long, Nicholas J.; Slawin, Alexandra M. Z.; Robertson, Neil; Dalton transactions (Cambridge, England : 2003)  (2007) 2942–2948; doi:10.1039/b701166k

data_7005351
_publ_section_title
;
 Binuclear and trinuclear complexes of exoO(2)-cyclam.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2942
_journal_page_last               2948
_journal_paper_doi               10.1039/b701166k
_journal_year                    2007
_chemical_formula_moiety         'C32 H42 Cu1 N10 O10 Ru1'
_chemical_formula_sum            'C32 H42 Cu N10 O10 Ru'
_chemical_formula_weight         891.36
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-05-17
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 90.611(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.399(5)
_cell_length_b                   13.501(4)
_cell_length_c                   14.678(5)
_cell_measurement_reflns_used    3265
_cell_measurement_temperature    93
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3447.7(18)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       DTPROFIT.REF
_diffrn_radiation_monochromator  CONFOCAL
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.138
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11017
_diffrn_reflns_theta_full        25.329
_diffrn_reflns_theta_max         25.329
_diffrn_reflns_theta_min         1.909
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       prism
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.69
_refine_diff_density_min         -2.14
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0608
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.000226
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
26.7 24.5 23.7 11.3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1016
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0930
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2310
_reflns_number_total             3122
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            b701166k.txt
_cod_data_source_block           1
_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        3448.0(18)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C32 H42 Cu1 N10 O10 Ru1'
_cod_database_code               7005351