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_7219322
_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         '[Cu3Cl(BBTZ)5(BW12O40)(H2O)2]6H2O'
_chemical_formula_sum            'C60 H76 B Cl Cu3 N30 O48 W12'
_chemical_formula_weight         4428.59
_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                64.690(5)
_cell_angle_beta                 89.747(4)
_cell_angle_gamma                89.661(4)
_cell_formula_units_Z            1
_cell_length_a                   11.3945(5)
_cell_length_b                   14.8843(8)
_cell_length_c                   15.8690(7)
_cell_measurement_reflns_used    5509
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2210
_cell_measurement_theta_min      3.0482
_cell_volume                     2433.0(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16315
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    14.892
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.28599
_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            blue
_exptl_crystal_density_diffrn    3.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2027
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.709
_refine_diff_density_min         -1.990
_refine_diff_density_rms         0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         9484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0225P)^2^+8.3408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                7147
_reflns_number_total             9484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02211d2.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
'Adding full bibliography for 7219321--7219322.cif.'
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7219322