Structure and Magnetism of a Bimetallic Pentanuclear Cluster [(Ni(bpm)2)3(Fe(CN)6)2].7H2O (bpm = Bis(1-pyrazolyl)methane)). The Role of the Hydrogen-Bonded 7H2O "Cluster" in Long-Range Magnetic Ordering
Kenneth Van Langenberg; Stuart R. Batten; Kevin J. Berry; David C. R. Hockless; Boujemaa Moubaraki; Keith S. Murray; Inorganic Chemistry 36 (1997) 5006–5015; doi:10.1021/ic970160k

data_4323640
_publ_contact_author             'Dr. Keith S. Murray'
_publ_contact_author_email       Keith.S.Murray@sci.monash.edu.au
_publ_section_title
;
 Structure and Magnetism of a Bimetallic Pentanuclear Cluster
 [(Ni(bpm)2)3(Fe(CN)6)2].7H2O (bpm = Bis(1-pyrazolyl)methane)). The Role
 of the Hydrogen-Bonded 7H2O "Cluster" in Long-Range Magnetic Ordering
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5006
_journal_page_last               5015
_journal_paper_doi               10.1021/ic970160k
_journal_volume                  36
_journal_year                    1997
_chemical_formula_moiety         'C54 H55 Fe2 N36 O7 Ni3 '
_chemical_formula_sum            'C54 H55 Fe2 N36 Ni3 O7'
_chemical_formula_weight         1608.06
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_audit_creation_date             1996-07-22
_audit_creation_method           'by teXsan v1.7'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.888(2)
_cell_length_b                   12.8881
_cell_length_c                   42.927(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      10.9
_cell_volume                     7130.3(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC6R Diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.03188
_diffrn_orient_matrix_UB_12      0.02310
_diffrn_orient_matrix_UB_13      -0.02007
_diffrn_orient_matrix_UB_21      0.00697
_diffrn_orient_matrix_UB_22      0.07195
_diffrn_orient_matrix_UB_23      0.00846
_diffrn_orient_matrix_UB_31      0.07039
_diffrn_orient_matrix_UB_32      -0.01759
_diffrn_orient_matrix_UB_33      0.00825
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.11630
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5971
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.08
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        -0.86
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.686
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3292.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       0.00000002(3)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.304
_refine_ls_goodness_of_fit_obs   1.549
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     326
_refine_ls_number_reflns         1404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_obs          0.0468
_refine_ls_shift/esd_max         0.0000
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0517
_refine_ls_wR_factor_obs         0.0380
_reflns_number_observed          1404
_reflns_number_total             3197
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic970160k.cif
_cod_data_source_block           mur23
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^2^]' 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) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7130(3)
_cod_original_sg_symbol_H-M      'P 43 21 2 '
_cod_original_formula_sum        'C54 H55 Fe2 N36 O7 Ni3 '
_cod_database_code               4323640