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_7056026
_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 H107.5 Mo36 N24 Ni O161.5 P12 Sr5'
_chemical_formula_weight         7831.29
_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                 98.3110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.2228(4)
_cell_length_b                   14.1531(3)
_cell_length_c                   30.9026(5)
_cell_measurement_reflns_used    86799
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.45
_cell_volume                     10050.2(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       30
_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            86799
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    3.776
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7435
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.760
_refine_diff_density_min         -2.702
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1293
_refine_ls_number_reflns         23062
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+97.4799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                15430
_reflns_number_total             23062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj03495k2.cif
_cod_data_source_block           2_0m
_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_original_formula_sum        'C40 H107.50 Mo36 N24 Ni O161.50 P12 Sr5'
_cod_database_code               7056026