Electrochemical Synthesis and Magnetic Properties of [Cu9W6]: The Ultimate Member of the Quindecanuclear Octacyanometallate-Based Transition-Metal Cluster?
Zhang, Zaichao; Liu, Yong; Wei, Rong-Min; Sheng, Zhen-Huan; Wang, Peng; Song, You; Inorganic chemistry 54 (2015) 11049–11051; doi:10.1021/acs.inorgchem.5b01852

data_4346638
_publ_section_title
;
 Electrochemical Synthesis and Magnetic Properties of [Cu9W6]: The
 Ultimate Member of the Quindecanuclear Octacyanometallate-Based
 Transition-Metal Cluster?
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11049
_journal_page_last               11051
_journal_paper_doi               10.1021/acs.inorgchem.5b01852
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C120 H168 Cu9 N72 W6'
_chemical_formula_sum            'C120 H168 Cu9 N72 O0 W6'
_chemical_formula_weight         4294.22
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.778(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.796(3)
_cell_length_b                   17.665(3)
_cell_length_c                   28.230(4)
_cell_measurement_reflns_used    8398
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.20
_cell_volume                     8870(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'APEX2 CCD detector'
_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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46330
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    4.985
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4194
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         2.176
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1263
_refine_ls_number_reflns         15226
_refine_ls_number_restraints     3141
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                10206
_reflns_number_total             15226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01852_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 2yn  '
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4346638