Structural, magnetic and related attributes of some oximate-bridged tetranuclear nickel(ii) rhombs and a dinuclear congenerElectronic supplementary information (ESI) available: mass spectra, χT vs. T, response of magnetic properties, low-lying spin levels and UV-VIS data. See http://www.rsc.org/suppdata/dt/b3/b300539a/
Pavlishchuk, Vitaly V.; Kolotilov, Sergey V.; Addison, Anthony W.; Prushan, Michael J.; Schollmeyer, Dieter; Thompson, Laurence K.; Weyhermüller, Thomas; Goreshnik, Eugeny A.; Dalton Transactions  (2003) 1587–; doi:10.1039/b300539a

data_7012722
_publ_section_title
;
 Structural, magnetic and related attributes of some oximate-bridged
 tetranuclear nickel(ii) rhombs and a dinuclear congenerElectronic
 supplementary information (ESI) available: mass spectra, \cT vs. T,
 response of magnetic properties, low-lying spin levels and UV-VIS
 data. See http://www.rsc.org/suppdata/dt/b3/b300539a/
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1587
_journal_paper_doi               10.1039/b300539a
_journal_year                    2003
_chemical_formula_structural     '[C24 H50 N8 Ni4 O10 S2]2+, 2 (ClO4)-, 2 H2O'
_chemical_formula_sum            'C24 H54 Cl2 N8 Ni4 O20 S2'
_chemical_formula_weight         1144.61
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.52(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6136(6)
_cell_length_b                   13.7058(9)
_cell_length_c                   16.8831(11)
_cell_measurement_reflns_used    6430
_cell_measurement_temperature    293(2)
_cell_volume                     2214.2(2)
_computing_cell_refinement       'DENZO, Nonius Collect'
_computing_data_collection       'DENZO, Nonius Collect'
_computing_data_reduction        'DENZO, Nonius Collect'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_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  0.0892
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20491
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_type   'Not corrected'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.567
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_obs          0.0593
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+4.5500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1604
_refine_ls_wR_factor_obs         0.1419
_reflns_number_observed          4532
_reflns_number_total             6463
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b300539a.txt
_cod_data_source_block           ST3778
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+4.5500P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+4.5500P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012722