Temperature-dependent assembly of two 3D [BW12O40]5−-based coordination polymers with visible light driven photocatalytic properties
Lu, Xin-Xin; Luo, Yu-Hui; Xu, Yan; Zhang, Hong; CrystEngComm 17 (2015) 1631–; doi:10.1039/C4CE02211D

data_7219321
_publ_section_title
;
 Temperature-dependent assembly of two 3D [BW12O40]5&#x2212;-based
 coordination polymers with visible light driven photocatalytic properties
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1631
_journal_paper_doi               10.1039/C4CE02211D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         '[Cu3Cu(BBTZ)5(BW12O40)(H2O)]H2O'
_chemical_formula_sum            'C60 H64 B Cu4 N30 O42 W12'
_chemical_formula_weight         4348.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-30 deposited with the CCDC.
2015-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                108.632(5)
_cell_angle_beta                 92.585(4)
_cell_angle_gamma                97.240(4)
_cell_formula_units_Z            1
_cell_length_a                   13.1356(7)
_cell_length_b                   13.2969(7)
_cell_length_c                   14.4976(7)
_cell_measurement_reflns_used    5105
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1642
_cell_measurement_theta_min      3.1103
_cell_volume                     2370.5(2)
_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 0.996
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14454
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    15.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1979
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.092
_refine_diff_density_min         -1.752
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         8410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0680
_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^)+(0.0000P)^2^+150.7847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                6896
_reflns_number_total             8410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02211d2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 7219321--7219322.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219321