Photo-induced magnetic properties of the [CuII(bapa)]2[MoIV(CN)8].7H2O molecular ribbon
Olaf Stefanczyk; Anna M. Majcher; Michaf Rams; Wojciech Nitek; Corine Mathoniere; Barbara Sieklucka; Journal of Materials Chemistry C 3 (2015) 8712–8719; doi:10.1039/C5TC01889G

data_7234412
_publ_section_title
;
 Photo-induced magnetic properties of the [CuII(bapa)]2[MoIV(CN)8].7H2O
 molecular ribbon
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8712
_journal_page_last               8719
_journal_paper_doi               10.1039/C5TC01889G
_journal_volume                  3
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C60 H102 Cu6 Mo3 N42, 8(H2 O)'
_chemical_formula_sum            'C60 H118 Cu6 Mo3 N42 O8'
_chemical_formula_weight         2225.09
_chemical_name_systematic
;
catena-(dodecakis(\m~2~-cyano)-dodecacyano-
hexakis(bis(3-aminopropyl)amine)-hexa-
copper(II)-tri-molybdenum(IV) water solvate)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                102.370(2)
_cell_angle_beta                 91.285(2)
_cell_angle_gamma                115.542(2)
_cell_formula_units_Z            2
_cell_length_a                   15.5673(6)
_cell_length_b                   16.1758(6)
_cell_length_c                   24.8869(10)
_cell_measurement_reflns_used    9639
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.9104
_cell_measurement_theta_min      2.3746
_cell_measurement_wavelength     0.71073
_cell_volume                     5476.1(4)
_computing_cell_refinement       'SAINT V8.18C integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.610687E-1
_diffrn_orient_matrix_UB_12      0.390505E-1
_diffrn_orient_matrix_UB_13      0.259623E-1
_diffrn_orient_matrix_UB_21      -0.216686E-1
_diffrn_orient_matrix_UB_22      -0.464563E-1
_diffrn_orient_matrix_UB_23      0.235245E-1
_diffrn_orient_matrix_UB_31      0.309398E-1
_diffrn_orient_matrix_UB_32      -0.363266E-1
_diffrn_orient_matrix_UB_33      -0.222261E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            81409
_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        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         0.84
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         22482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0929P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                16693
_reflns_number_total             22482
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-8712.cif
_cod_data_source_block           CubapaMo
_cod_database_code               7234412