Magnetic anisotropy of CoII‒WV ferromagnet: single crystal and ab initio study
Chorazy, Szymon; Podgajny, Robert; Majcher, Anna M.; Nitek, Wojciech; Rams, Michał; Suturina, Elizaveta A.; Ungur, Liviu; Chibotaru, Liviu F.; Sieklucka, Barbara; CrystEngComm 15 (2013) 2378–; doi:10.1039/c2ce26387d

data_7209514
_publ_section_title
;
 Magnetic anisotropy of CoII--WV ferromagnet: single crystal and ab initio
 study
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2378
_journal_paper_doi               10.1039/c2ce26387d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C40 H30 Mn3 N20 O10 W3'
_chemical_formula_sum            'C28 H28 Co1.5 N12 O10 W'
_chemical_formula_weight         964.87
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-07-11T19:44:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.2120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.45700(10)
_cell_length_b                   19.0970(2)
_cell_length_c                   17.7070(2)
_cell_measurement_reflns_used    15637
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     3535.25(6)
_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_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0905815
_diffrn_orient_matrix_UB_12      -0.0152413
_diffrn_orient_matrix_UB_13      0.0065596
_diffrn_orient_matrix_UB_21      0.0140736
_diffrn_orient_matrix_UB_22      -0.0402932
_diffrn_orient_matrix_UB_23      -0.0349244
_diffrn_orient_matrix_UB_31      0.0273268
_diffrn_orient_matrix_UB_32      -0.0297697
_diffrn_orient_matrix_UB_33      0.0439117
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29931
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    4.018
_exptl_absorpt_correction_T_max  0.6894
_exptl_absorpt_correction_T_min  0.2650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1898
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    69.706
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+1.8888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                6838
_reflns_number_total             8100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26387d.txt
_cod_data_source_block           sch103
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C28 H28 Co1.50 N12 O10 W'
_cod_database_code               7209514