High-Efficiency Photo- and Electro-catalytic Material Based on Basket-Liked {SrP6Mo18O73} Cage
Yu, Kai; Zhang, He; Lv, Jinghua; Gong, Li-hong; Wang, Chunmei; wang, chunxiao; Wang, Lu; Zhou, Baibin; RSC Adv.  (2015) –; doi:10.1039/C5RA09573E

data_7221001
_publ_section_title
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 High-Efficiency Photo- and Electro-catalytic Material Based on
 Basket-Liked {Sr&#xF0CC;P6Mo18O73} Cage
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA09573E
_journal_year                    2015
_chemical_formula_moiety         'C10 H32 Mn2 Mo18 N6 O79 P6 Sr'
_chemical_formula_sum            'C10 H32 Mn2 Mo18 N6 O79 P6 Sr'
_chemical_formula_weight         3610.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13z4ks
_audit_creation_method           SHELXL-97
_audit_update_record
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2015-01-03 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.452(3)
_cell_length_b                   21.855(2)
_cell_length_c                   12.2907(12)
_cell_measurement_reflns_used    5566
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.51
_cell_volume                     8717.0(14)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49924
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    3.603
_exptl_absorpt_correction_T_max  0.4513
_exptl_absorpt_correction_T_min  0.3085
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6800.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details          ' ? '
_refine_diff_density_max         2.020
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       0.00025(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         10321
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0634
_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^)+(0.1073P)^2^+179.0994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                7993
_reflns_number_total             10391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra09573e2.cif
_cod_data_source_block           haohao
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_original_cell_volume        8717.0(15)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7221001