Photoswitchable Heterotrimetallic Chain Based on Octacyanomolybdate, Copper, and Nickel: Synthesis, Characterization, and Photomagnetic Properties
Jérôme Long; Lise-Marie Chamoreau; Corine Mathonière; Valérie Marvaud; Inorganic Chemistry 48 (2009) 22–24; doi:10.1021/ic801901j

data_4301153
_publ_contact_author
;
  V. Marvaud
;
_publ_contact_author_email       valerie.marvaud@upmc.fr
_publ_contact_author_fax         '00 33 1 44 27 38 41'
_publ_contact_author_phone       '00 33 1 44 27 32 77'
_publ_section_title
;
Photoswitchable Heterotrimetallic Chain Based on Octacyanomolybdate,
Copper, and Nickel: Synthesis, Characterization, and Photomagnetic
Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              22
_journal_page_last               24
_journal_paper_doi               10.1021/ic801901j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C82 H192 Cu7 Mo2 N48 Ni1, 8(Cl O4)-, 4(H2 O)'
_chemical_formula_sum            'C82 H200 Cl8 Cu7 Mo2 N48 Ni O36'
_chemical_formula_weight         3413.87
_chemical_name_systematic
;
 ?
;
_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                69.932(14)
_cell_angle_beta                 77.268(11)
_cell_angle_gamma                71.426(10)
_cell_formula_units_Z            1
_cell_length_a                   12.7090(17)
_cell_length_b                   15.259(3)
_cell_length_c                   21.177(4)
_cell_measurement_reflns_used    217
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.8
_cell_measurement_theta_min      3.8
_cell_volume                     3627.9(12)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            69145
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepipped
_exptl_crystal_F_000             1767
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.347
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         20834
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0719
_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^)+(0.0435P)^2^+23.3227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1832
_reflns_number_gt                12971
_reflns_number_total             20834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801901j_si_002.cif
_cod_data_source_block           jl269
_cod_original_cell_volume        3628.1(11)
_cod_database_code               4301153