Photocatalytic H2 Evolution from Neutral Water with a Molecular Cobalt Catalyst on a Dye-sensitised TiO2 Nanoparticle
Fezile Lakadamyali; Erwin Reisner; Chem.Commun. 47 (2011) 1695–; doi:10.1039/c0cc04658b

data_7105945
_publ_section_title
;
 Photocatalytic H2 Evolution from Neutral Water with a Molecular Cobalt
 Catalyst on a Dye-sensitised TiO2 Nanoparticle
;
_journal_name_full               Chem.Commun.
_journal_page_first              1695
_journal_paper_doi               10.1039/c0cc04658b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C19 H35 Cl Co N6 O7 P, C0.5 H2 O0.5'
_chemical_formula_sum            'C19.5 H37 Cl Co N6 O7.5 P'
_chemical_formula_weight         600.90
_chemical_name_common            (NEt3H)[CoCl(dmgH)2(C5H4N-PO3H)]*0.5MeOH
_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                113.768(5)
_cell_angle_beta                 99.000(5)
_cell_angle_gamma                97.294(5)
_cell_formula_units_Z            2
_cell_length_a                   8.171(5)
_cell_length_b                   12.998(5)
_cell_length_c                   14.602(5)
_cell_measurement_reflns_used    3869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3887
_cell_measurement_theta_min      3.1176
_cell_volume                     1370.5(11)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       'phi and omega'
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8129
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.9595
_exptl_absorpt_correction_T_min  0.8188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'see below'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4830
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0860P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                3361
_reflns_number_total             4830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04658B.TXT
_cod_data_source_block           (Et3NH)[CoP]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19.50 H37 Cl Co N6 O7.50 P'
_cod_database_code               7105945