The basket-type dimer layers based on tetra-electron reduced heteropoly blue directed by copper/nickel and strontium linkers
Wang, Wei-wei; Lv, Jing-hua; Yu, Kai; Wang, Chun-mei; Zhang, He; Wu, Chu; Zhou, Bai-bin; New J. Chem. 41 (2017) 2687–; doi:10.1039/C6NJ03495K

data_7056025
_publ_section_title
;
 The basket-type dimer layers based on tetra-electron reduced heteropoly
 blue directed by copper/nickel and strontium linkers
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              2687
_journal_paper_doi               10.1039/C6NJ03495K
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C40 H110 Cu Mo36 N24 O163 P12 Sr5'
_chemical_formula_weight         7862.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-02-21 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.284(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.2179(7)
_cell_length_b                   14.1211(4)
_cell_length_c                   30.9402(8)
_cell_measurement_reflns_used    59767
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.45
_cell_volume                     10038.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart APEX 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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            53046
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    3.793
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7466
_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         3.039
_refine_diff_density_min         -2.471
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1292
_refine_ls_number_reflns         23054
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.422
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+93.6864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                15138
_reflns_number_total             23054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj03495k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7056025--7056026.cif.
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7056025