12-Metal 36-membered ring based W(V)-Co(II) layers showing spin-glass behavior.
Zhao, Liang; Duan, Ran; Zhuang, Peng-Fei; Zheng, Hui; Jiao, Cheng-Qi; Wang, Jun-Li; He, Cheng; Liu, Tao; Dalton transactions (Cambridge, England : 2003) 44 (2015) 12613–12617; doi:10.1039/c5dt01318f

data_1520089
_publ_section_title
;
 12-Metal 36-membered ring based W(V)-Co(II) layers showing spin-glass
 behavior.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12613
_journal_page_last               12617
_journal_paper_doi               10.1039/c5dt01318f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C172 H130 Co3 N28 O6 W2'
_chemical_formula_weight         3229.53
_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
_audit_update_record
;
2015-05-09 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                111.2220(10)
_cell_angle_beta                 99.7680(10)
_cell_angle_gamma                104.3450(10)
_cell_formula_units_Z            1
_cell_length_a                   15.2452(3)
_cell_length_b                   16.9866(4)
_cell_length_c                   17.9387(4)
_cell_measurement_reflns_used    6682
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.06
_cell_measurement_theta_min      2.18
_cell_volume                     4018.72(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35090
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.792
_exptl_absorpt_correction_T_max  0.9001
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1635
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.134
_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     1082
_refine_ls_number_reflns         14143
_refine_ls_number_restraints     2912
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+0.4045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1814
_reflns_number_gt                10429
_reflns_number_total             14143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01318f2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1520088--1520089.cif.
;
_cod_original_cell_volume        4018.72(15)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1520089