Stability-enhanced hydrogen-evolving dirhodium photocatalysts through ligand modification
Noemie Elgrishi; Thomas Teets; Matthew B. Chambers; Daniel G. Nocera; Chem.Commun. 48 (2012) 9474–; doi:10.1039/c2cc34691e

data_7108329
_publ_section_title
;
 Stability-enhanced hydrogen-evolving dirhodium photocatalysts through
 ligand modification
;
_journal_name_full               Chem.Commun.
_journal_page_first              9474
_journal_paper_doi               10.1039/c2cc34691e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C40 H52 Cl4 F24 N4 O8 P4 Rh2'
_chemical_formula_sum            'C40 H52 Cl4 F24 N4 O8 P4 Rh2'
_chemical_formula_weight         1644.36
_chemical_melting_point          ?
_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                80.155(3)
_cell_angle_beta                 72.792(3)
_cell_angle_gamma                66.233(2)
_cell_formula_units_Z            2
_cell_length_a                   13.031(2)
_cell_length_b                   14.865(2)
_cell_length_c                   17.600(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2975.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51850
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.8300
_exptl_absorpt_correction_T_min  0.8300
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.160
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         11322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+13.1438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                9020
_reflns_number_total             11322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34691e.txt
_cod_data_source_block           11177
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2975.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108329