Magnetostructural Correlations in CuII-NC-WVLinkage: The Case of [CuII(diimine)]2±[WV(CN)8]3-0D Assemblies
Tomasz Korzeniak; Cédric Desplanches; Robert Podgajny; Carlos Giménez-Saiz; Katarzyna Stadnicka; Michał Rams; Barbara Sieklucka; Inorganic Chemistry 48 (2009) 2865–2872; doi:10.1021/ic801989b

data_4301796
_publ_section_title
;
Magnetostructural Correlations in CuII-NC-WVLinkage: The Case of
[CuII(diimine)]2+-[WV(CN)8]3-0D Assemblies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2865
_journal_page_last               2872
_journal_paper_doi               10.1021/ic801989b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'(C64 H32 Cu2 N24 W2), 2(C36 H24 Cu N6), 2(Cl O4), 10(H2 O)'
_chemical_formula_sum            'C136 H100 Cl2 Cu4 N36 O18 W2'
_chemical_formula_weight         3219.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 120.315(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1598(2)
_cell_length_b                   33.8796(4)
_cell_length_c                   18.8642(2)
_cell_measurement_reflns_used    15640
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     6708.8(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
'HKL Denzo & Scalepack (Otwinowski & Minor 1997)'
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30465
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.450
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prims
_exptl_crystal_F_000             3220
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         15427
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+3.3109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                10369
_reflns_number_total             15427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801989b_si_002_1.cif
_cod_data_source_block           CuphenW
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301796