Linking magnetic MII‒[MV(CN)8] chains into 2D inorganic‒organic hybrid materials
Stefańczyk, O.; Majcher, A. M.; Rams, M.; Nitek, W.; Mathonière, C.; Sieklucka, B.; CrystEngComm 17 (2015) 4533–; doi:10.1039/C5CE00414D

data_7220449
_publ_section_title
;
 Linking magnetic MII--[MV(CN)8] chains into 2D inorganic--organic hybrid
 materials
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4533
_journal_paper_doi               10.1039/C5CE00414D
_journal_volume                  17
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C50 H74 Cu3 N28 O10 W2'
_chemical_formula_sum            'C50 H74 Cu3 N28 O10 W2'
_chemical_formula_weight         1785.70
_chemical_name_systematic
catena-((\mu2-pyrazine)-hexakis(\mu2-cyano)-decakis(cyano)-decakis(dimethylformamide)-tri-copper(ii)-di-tungsten(v))
_chemical_properties_physical    'Moisture-sensitive, Photo-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2015-02-21T11:49:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-02-23 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                93.2860(10)
_cell_angle_beta                 104.1910(10)
_cell_angle_gamma                102.9860(10)
_cell_formula_units_Z            1
_cell_length_a                   10.0670(10)
_cell_length_b                   10.7140(10)
_cell_length_c                   17.4490(3)
_cell_measurement_reflns_used    7409
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     1765.3(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.650387E-1
_diffrn_orient_matrix_UB_12      0.493866E-1
_diffrn_orient_matrix_UB_13      -0.298511E-1
_diffrn_orient_matrix_UB_21      0.579272E-1
_diffrn_orient_matrix_UB_22      0.810647E-1
_diffrn_orient_matrix_UB_23      0.347056E-1
_diffrn_orient_matrix_UB_31      0.599493E-1
_diffrn_orient_matrix_UB_32      0.172242E-1
_diffrn_orient_matrix_UB_33      -0.380673E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14386
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.16
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.205
_exptl_absorpt_correction_T_max  0.5711
_exptl_absorpt_correction_T_min  0.3463
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             885
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.584
_refine_diff_density_min         -2.448
_refine_diff_density_rms         0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+3.1607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                7227
_reflns_number_total             7998
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5ce00414d2.cif
_cod_data_source_block           CupyzW
_cod_depositor_comments
'Adding full bibliography for 7220448--7220450.cif.'
_cod_database_code               7220449