Polynuclear complexes of macrocyclic oxamide with 5-sulfosalicylate: syntheses, crystal structures and magnetic properties.
Sun, Ya-Qiu; Fan, Lan-Lan; Gao, Dong-Zhao; Wang, Qing-Lun; Du, Miao; Liao, Dai-Zheng; Zhang, Chen-Xi; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9654–9661; doi:10.1039/c0dt00082e

data_7025958
_publ_section_title
;
 Polynuclear complexes of macrocyclic oxamide with 5-sulfosalicylate:
 syntheses, crystal structures and magnetic properties.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9654
_journal_page_last               9661
_journal_paper_doi               10.1039/c0dt00082e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C92 H78 Cu4 Gd2 N16 O28 S2'
_chemical_formula_weight         2488.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                98.0000(10)
_cell_angle_beta                 103.0790(10)
_cell_angle_gamma                110.1200(0)
_cell_formula_units_Z            1
_cell_length_a                   12.6013(3)
_cell_length_b                   12.6027(3)
_cell_length_c                   16.6810(7)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.40
_cell_measurement_theta_min      2.42
_cell_volume                     2353.73(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.565848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1244
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_exptl_crystal_size_min          0.30
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8254
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_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0237
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+3.0743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                7768
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00082e.txt
_cod_data_source_block           090313d
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025958