Tetraanionic N2O2-coordinating ligands as potential building blocks for supramolecular magnetic networks.
Milek, Magdalena; Witt, Alexander; Streb, Carsten; Heinemann, Frank W; Khusniyarov, Marat M; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5237–5241; doi:10.1039/c3dt50177a

data_7021268
_publ_section_title
;
 Tetraanionic N2O2-coordinating ligands as potential building blocks for
 supramolecular magnetic networks.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5237
_journal_page_last               5241
_journal_paper_doi               10.1039/c3dt50177a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C32 H24 N2 Ni O4 S2, 2(C16 H36 N), 1(H2O)'
_chemical_formula_sum            'C64 H98 N4 Ni O5 S2'
_chemical_formula_weight         1126.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 98.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.123(4)
_cell_length_b                   13.088(3)
_cell_length_c                   22.600(5)
_cell_measurement_reflns_used    412
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      2.9
_cell_volume                     6181(2)
_computing_cell_refinement       'Kappa-Nonius SUPERGUI'
_computing_data_collection       'Kappa-Nonius SUPERGUI'
_computing_data_reduction        'Kappa-Nonius SUPERGUI'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Kappa Nonius CCD'
_diffrn_measurement_method       'Omega and Phi 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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80283
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.84
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         12470
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1104P)^2^+6.1718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                9281
_reflns_number_total             12470
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt50177a.txt
_cod_data_source_block           MAK65_revised
_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 2.4.2 from 2011-04-26.

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

 Adding full bibliography for 7021267--7021270.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7021268