Reversible guest-induced magnetic and structural single-crystal-to-single-crystal transformation in microporous coordination network {[Ni(cyclam)]3[W(CN)8]2}n.
Nowicka, Beata; Rams, Michał; Stadnicka, Katarzyna; Sieklucka, Barbara; Inorganic chemistry 46 (2007) 8123–8125; doi:10.1021/ic701168x

data_4339435
_publ_section_title
;
 Reversible guest-induced magnetic and structural
 single-crystal-to-single-crystal transformation in microporous
 coordination network {[Ni(cyclam)]3[W(CN)8]2}n.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8123
_journal_page_last               8125
_journal_paper_doi               10.1021/ic701168x
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C46 H104 N28 Ni3 O16 W2'
_chemical_formula_weight         1849.40
_chemical_name_systematic
;
  [Ni(cyklam)]3 [W(CN)8]2 16H2O
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.406(2)
_cell_angle_beta                 87.077(1)
_cell_angle_gamma                87.160(1)
_cell_formula_units_Z            1
_cell_length_a                   8.7270(2)
_cell_length_b                   15.2575(4)
_cell_length_c                   15.9146(6)
_cell_measurement_reflns_used    5432
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.389
_cell_measurement_theta_min      2.910
_cell_volume                     1952.85(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL DENZO and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep3 (Farrugia)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (ALTOMARE et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\o scans at chi = 55 deg'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11305
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    3.716
_exptl_absorpt_correction_T_max  0.9294
_exptl_absorpt_correction_T_min  0.3044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'HKL DENZO and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.722
_refine_diff_density_min         -3.201
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       0.0000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         11305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.534
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+25.8188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                10179
_reflns_number_total             11305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701168x-file001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4339435