Effective visible-light driven CO2photoreduction via a promising bifunctional iridium coordination polymer
Li, Lina; Zhang, Shuquan; Xu, Liangjin; Wang, Jinyun; Shi, Lin-Xi; Chen, Zhong-Ning; Hong, Maochun; Luo, Junhua; Chemical Science 5 (2014) 3808–; doi:10.1039/C4SC00940A

data_1516716
_publ_section_title
;
 Effective visible-light driven CO2photoreduction via a promising
 bifunctional iridium coordination polymer
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3808
_journal_paper_doi               10.1039/C4SC00940A
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C68 H44 Ir2 N8 O9 Y'
_chemical_formula_weight         1590.5
_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
_cell_angle_alpha                73.595(8)
_cell_angle_beta                 88.406(14)
_cell_angle_gamma                81.684(12)
_cell_formula_units_Z            2
_cell_length_a                   9.059(4)
_cell_length_b                   15.197(6)
_cell_length_c                   23.751(10)
_cell_measurement_reflns_used    5985
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5205
_cell_measurement_theta_min      2.4533
_cell_volume                     3103(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0805
_diffrn_reflns_av_sigmaI/netI    0.1040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38913
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    5.270
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8014
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3588
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0300
_platon_squeeze_details
;
;
_refine_diff_density_max         2.315
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         14147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+11.7524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                9053
_reflns_number_total             14147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc00940a2.cif
_cod_data_source_block           p-1
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1516716.cif.
;
_cod_original_cell_volume        3104(2)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               1516716