High-Spin [2 ×2] [FeIII2NiII2] Heterometallic Square Grid with anS= 3 Ground State
Parsons, Stewart R.; Thompson, Laurence K.; Dey, Subrata K.; Wilson, Claire; Howard, Judith A. K.; Inorganic Chemistry 45 (2006) 8832–8834; doi:10.1021/ic061402w

data_4333096
_publ_section_title
;
 High-Spin [2 \\times 2] [FeIII2NiII2] Heterometallic Square Grid with
 anS= 3 Ground State
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8832
_journal_page_last               8834
_journal_paper_doi               10.1021/ic061402w
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C49.75 H62 Fe2 N26 Ni2 O29.25'
_chemical_formula_weight         1721.37
_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 & difmap (H2O), MeOH not located'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.010(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6313(10)
_cell_length_b                   13.7104(13)
_cell_length_c                   23.899(2)
_cell_measurement_temperature    120(2)
_cell_volume                     6720.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker SMART 1K CCD Area Detector Diffractometer'
_diffrn_measurement_method       \w
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39729
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SHELXTL'
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3538
_refine_diff_density_max         1.582
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    'constr & H2O refxyz with restraints'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         11831
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+30.8455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                9384
_reflns_number_total             11831
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic061402wsup1.cif
_cod_data_source_block           rabs
_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 
;
_cod_original_cell_volume        6720.1(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4333096