Dimeric yttrium(iii) and neodymium(iii) macrocyclic complexes: potential catalysts for hydrolysis of double-stranded DNA
Bligh, S. W. Annie; Choi, Nick; Evagorou, Evagoras G.; McPartlin, Mary; White, Kenneth N.; Journal of the Chemical Society, Dalton Transactions  (2001) 3169–; doi:10.1039/b102533n

data_7702595
_publ_section_title
;
 Dimeric yttrium(iii) and neodymium(iii) macrocyclic complexes: potential
 catalysts for hydrolysis of double-stranded DNA
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3169
_journal_paper_doi               10.1039/b102533n
_journal_year                    2001
_chemical_formula_sum            'C52 H78 N16 O22 Y2'
_chemical_formula_weight         1457.12
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A e a 2'
_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            4
_cell_length_a                   16.677(3)
_cell_length_b                   20.114(4)
_cell_length_c                   18.724(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6281(2)
_computing_cell_refinement       'PW1100 diffractometer software'
_computing_data_collection       'PW1100 diffractometer software'
_computing_data_reduction        'PW1100 data reduction program DRED'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.617
_diffrn_measured_fraction_theta_max 0.617
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  'not recorded'
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            '2517(skipping mode)'
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  '5 h'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         2517
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.415
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          3.787
_refine_ls_shift/su_mean         0.277
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+86.6030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                2226
_reflns_number_total             2517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102533n.txt
_cod_data_source_block           q020
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6281(1)
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               7702595