Photogeneration of two reduction-active charge-separated states in a hybrid crystal of polyoxometalates and naphthalene diimides.
Liu, Jian-Jun; Wang, Yao; Lin, Mei-Jin; Huang, Chang-Cang; Dai, Wen-Xin; Dalton transactions (Cambridge, England : 2003) 44 (2015) 484–487; doi:10.1039/c4dt03029j

data_7033211
_publ_section_title
;
 Photogeneration of two reduction-active charge-separated states in a
 hybrid crystal of polyoxometalates and naphthalene diimides.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              484
_journal_page_last               487
_journal_paper_doi               10.1039/c4dt03029j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C50 H39.33 N8.67 O9.33 Zn, Mo6 O19, 2.5(C H4 O), 2(C5 H9 N O)'
_chemical_formula_sum            'C62.5 H67.33 Mo6 N10.67 O32.83 Zn'
_chemical_formula_weight         2134.28
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.484(4)
_cell_length_b                   54.534(11)
_cell_length_c                   18.076(4)
_cell_measurement_temperature    113(2)
_cell_volume                     17725(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'SHELXL97 and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47236
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear; Rigaku Inc., 2007'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8493
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
The mixed solvent was used when synthesis, 
so content of the solvent is unable to provide precise.
Combined with TGA data and volume/count_electrons analysis, 
there are approximately 16 NMP molecules and 20 MeOH molecules per unit cell was squeezed
;
_refine_diff_density_max         2.378
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         12656
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.1003
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1914P)^2^+83.6724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2996
_refine_ls_wR_factor_ref         0.3179
_reflns_number_gt                9870
_reflns_number_total             12656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03029j2.cif
_cod_data_source_block           c2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033211.cif.
;
_cod_original_cell_volume        17725(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C62.50 H67.33 Mo6 N10.67 O32.83 Zn'
_cod_database_code               7033211