An unprecedented 3D POM-MOF based on (7,8)-connected twin Wells-Dawson clusters: synthesis, structure, electrocatalytic and photocatalytic properties.
Li, Shaobin; Zhang, Li; O'Halloran, Kevin P; Ma, Huiyuan; Pang, Haijun; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2062–2065; doi:10.1039/c4dt03625e

data_7033451
_publ_section_title
;
 An unprecedented 3D POM-MOF based on (7,8)-connected twin Wells-Dawson
 clusters: synthesis, structure, electrocatalytic and photocatalytic
 properties.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2062
_journal_page_last               2065
_journal_paper_doi               10.1039/c4dt03625e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C152 H266 Cu11 N114 O204 P6 W54'
_chemical_formula_sum            'C152 H266 Cu11 N114 O204 P6 W54'
_chemical_formula_weight         17767.17
_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
_audit_update_record
;
2014-12-05 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 111.584(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   48.819(5)
_cell_length_b                   21.863(5)
_cell_length_c                   36.741(5)
_cell_measurement_reflns_used    6303
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.21
_cell_volume                     36465(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_unetI/netI     0.1331
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            92134
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    17.708
_exptl_absorpt_correction_T_max  0.084
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic block'
_exptl_crystal_F_000             31612.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.018
_refine_diff_density_min         -3.177
_refine_diff_density_rms         0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2367
_refine_ls_number_reflns         32319
_refine_ls_number_restraints     660
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+1970.1812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                18270
_reflns_number_total             32319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03625e2.cif
_cod_data_source_block           compound1
_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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033451.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7033451