Unprecedented dinuclear Robson type macrocyclic complexes having two +iii metal ions in two compartments and the role of the diimino moiety on the stability of metal ion oxidation states.
Mandal, Leena; Mohanta, Sasankasekhar; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15737–15751; doi:10.1039/c4dt01647e

data_7032020
_publ_section_title
;
 Unprecedented dinuclear Robson type macrocyclic complexes having two +iii
 metal ions in two compartments and the role of the diimino moiety on the
 stability of metal ion oxidation states.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15737
_journal_page_last               15751
_journal_paper_doi               10.1039/c4dt01647e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C56 H76 Co4 N34 O9'
_chemical_formula_weight         1605.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 106.924(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.067(2)
_cell_length_b                   14.5737(16)
_cell_length_c                   13.3345(14)
_cell_measurement_reflns_used    9184
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.78
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_cell_volume                     3730.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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
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_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41369
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.8478
_exptl_absorpt_correction_T_min  0.8185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6766
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0949P)^2^+12.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2343
_reflns_number_gt                4757
_reflns_number_total             6766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01647e2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7032017--7032023.cif.
;
_cod_original_cell_volume        3730.7(7)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7032020