Synthesis, structure, spectroscopy and reactivity of new heterotrinuclear water oxidation catalysts
Mognon, Lorenzo; Mandal, Sukanta; Castillo, Carmen E.; Fortage, Jérôme; Molton, Florian; Aromí, Guillem; Benet-Buchhlolz, Jordi; Collomb, Marie-Noëlle; Llobet, Antoni; Chem. Sci. 7 (2016) 3304–; doi:10.1039/C5SC04672F

data_1542359
_publ_section_title
;
 Synthesis, structure, spectroscopy and reactivity of new heterotrinuclear
 water oxidation catalysts
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3304
_journal_paper_doi               10.1039/C5SC04672F
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C61 H50 F12 Mn N14 O5 P2 Ru2'
_chemical_formula_weight         1606.17
_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
;
2015-12-07 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                114.334(5)
_cell_angle_beta                 112.431(4)
_cell_angle_gamma                91.203(5)
_cell_formula_units_Z            2
_cell_length_a                   14.471(3)
_cell_length_b                   15.501(4)
_cell_length_c                   16.913(4)
_cell_measurement_reflns_used    1251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.32
_cell_measurement_theta_min      2.93
_cell_volume                     3122.9(13)
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1307
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17781
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         2.36
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '0.3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_correction_T_min  0.9219
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 TWINABS Version 2008/0 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1610
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.857
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         17781
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0696
_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^)+(0.0626P)^2^+6.3254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                10367
_reflns_number_total             17781
_cod_data_source_file            c5sc04672f2.cif
_cod_data_source_block           smp12ace-5t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1542358--1542359.cif.
;
_cod_original_cell_volume        3123.0(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1542359