Assembly of a basket-like {Sr ⊂ P6Mo18O73} cage from 0D dimmer to 2D network and its photo-/electro-catalytic properties.
Zhang, He; Lv, Jing-Hua; Yu, Kai; Wang, Chun-Mei; Wang, Chun-Xiao; Sun, Di; Zhou, Bai-Bin; Dalton transactions (Cambridge, England : 2003) 44 (2015) 12839–12851; doi:10.1039/c5dt01480h

data_7035341
_publ_section_title
;
 Assembly of a basket-like {Sr &#x2282; P6Mo18O73} cage from 0D dimmer to
 2D network and its photo-/electro-catalytic properties.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12839
_journal_page_last               12851
_journal_paper_doi               10.1039/c5dt01480h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C35 H70 Mo18 N12 O79 P6 Sr Zn'
_chemical_formula_sum            'C35 H70 Mo18 N12 O79 P6 Sr Zn'
_chemical_formula_weight         3988.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13z4hq
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-21 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.594(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.756(4)
_cell_length_b                   29.059(5)
_cell_length_c                   31.149(6)
_cell_measurement_reflns_used    6551
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.24
_cell_volume                     19672(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            56957
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    3.203
_exptl_absorpt_correction_T_max  0.5287
_exptl_absorpt_correction_T_min  0.4107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS v.2.10 (Bruker,2003) was used for absorption correction. 
R(int) was 0.0581 after correction. 
The Ratio of minimum to maximum transmission is 0.7768. 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             15280
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.124
_refine_diff_density_min         -2.205
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         22145
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0640
_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^)+(0.1560P)^2^+1687.8257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                13643
_reflns_number_total             22145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01480h2.cif
_cod_data_source_block           111
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 7035341--7035345.cif.
;
_cod_original_cell_volume        19673(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7035341