A family of 13 tetranuclear zinc(ii)-lanthanide(iii) complexes of a [3 + 3] Schiff-base macrocycle derived from 1,4-diformyl-2,3-dihydroxybenzene.
Feltham, Humphrey L. C.; Klöwer, Frederik; Cameron, Scott A.; Larsen, David S.; Lan, Yanhua; Tropiano, Manuel; Faulkner, Stephen; Powell, Annie K.; Brooker, Sally; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11425–11432; doi:10.1039/c1dt11038a

data_7017061
_publ_section_title
;
 A family of 13 tetranuclear zinc(ii)-lanthanide(iii) complexes of a [3 +
 3] Schiff-base macrocycle derived from 1,4-diformyl-2,3-dihydroxybenzene.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11425
_journal_page_last               11432
_journal_paper_doi               10.1039/c1dt11038a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C44.7 H56.3 N12.9 O18.9 Pr Zn3'
_chemical_formula_weight         1413.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.354(6)
_cell_angle_beta                 89.080(6)
_cell_angle_gamma                76.787(5)
_cell_formula_units_Z            2
_cell_length_a                   12.6867(14)
_cell_length_b                   14.9480(18)
_cell_length_c                   15.631(2)
_cell_measurement_reflns_used    9753
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      26.491
_cell_measurement_theta_min      2.451
_cell_volume                     2654.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      92(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55654
_diffrn_reflns_theta_full        26.57
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    2.328
_exptl_absorpt_correction_T_max  0.9127
_exptl_absorpt_correction_T_min  0.5419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1430
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         10889
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+5.5617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                9753
_reflns_number_total             10889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11038a.txt
_cod_data_source_block           fkd122
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C44.70 H56.30 N12.90 O18.90 Pr Zn3'
_cod_database_code               7017061