Photo-induced magnetization and first-principles calculations of a two-dimensional cyanide-bridged Co-W bimetal assembly.
Miyamoto, Y.; Nasu, T.; Ozaki, N.; Umeta, Y.; Tokoro, H.; Nakabayashi, K.; Ohkoshi, S.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 19249–19256; doi:10.1039/c6dt03793c

data_7041188
_publ_section_title
;
 Photo-induced magnetization and first-principles calculations of a
 two-dimensional cyanide-bridged Co-W bimetal assembly.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19249
_journal_page_last               19256
_journal_paper_doi               10.1039/c6dt03793c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C18 H0 Br2 Co N10 O2.5 W'
_chemical_formula_weight         798.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-05 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.3410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0471(10)
_cell_length_b                   13.5910(10)
_cell_length_c                   14.6790(10)
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      32.3
_cell_volume                     2497.8(3)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Crystal Clear 3.8'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  Si
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53379
_diffrn_reflns_theta_full        32.30
_diffrn_reflns_theta_max         32.30
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    8.503
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.719
_refine_diff_density_min         -4.593
_refine_diff_density_rms         0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         9651
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+6.6261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                7350
_reflns_number_total             9651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03793c2.cif
_cod_data_source_block           p21_c
_cod_depositor_comments
'Adding full bibliography for 7041188--7041189.cif.'
_cod_original_formula_sum        'C18 Br2 Co H0 N10 O2.50 W'
_cod_database_code               7041188