Advanced Cd(II) complexes as high efficiency co-sensitizers for enhanced dye-sensitized solar cell performance.
Gao, Song; Fan, Rui Qing; Wang, Xin Ming; Qiang, Liang Sheng; Wei, Li Guo; Wang, Ping; Yang, Yu Lin; Wang, Yu Lei; Dalton transactions (Cambridge, England : 2003) 44 (2015) 18187–18195; doi:10.1039/c5dt02951a

data_7036596
_publ_section_title
;
 Advanced Cd(II) complexes as high efficiency co-sensitizers for enhanced
 dye-sensitized solar cell performance.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18187
_journal_page_last               18195
_journal_paper_doi               10.1039/c5dt02951a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C31 H24 Cd3 Cl2 N6 O9'
_chemical_formula_weight         1032.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-10 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.13(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6829(17)
_cell_length_b                   19.023(4)
_cell_length_c                   20.511(4)
_cell_measurement_reflns_used    7611
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.479
_cell_measurement_theta_min      2.993
_cell_volume                     3312.3(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31621
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.993
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.135
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.121
_refine_diff_density_max         1.797
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+8.5872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5714
_reflns_number_total             7611
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02951a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7036596--7036597.cif.'
_cod_database_code               7036596
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.556
_shelx_estimated_absorpt_t_max   0.782
_shelx_res_checksum              14433