Modular synthesis of simple cycloruthenated complexes with state-of-the-art performance in p-type DSCs
Felix Brunner; Nathalie Marinakis; Cedric Wobill; Markus Willgert; Cathrin D. Ertl; Tatjana Kosmalski; Markus Neuburger; Biljana Bozic-Weber; Thilo Glatzel; Edwin C. Constable; Catherine E. Housecroft; Journal of Materials Chemistry C 4 (2016) 9823–9833; doi:10.1039/C6TC03874C

data_7235051
_publ_section_title
;
 Modular synthesis of simple cycloruthenated complexes with
 state-of-the-art performance in p-type DSCs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9823
_journal_page_last               9833
_journal_paper_doi               10.1039/C6TC03874C
_journal_volume                  4
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_formula_moiety         'C31 H23 Cl N5 Ru, F6 P'
_chemical_formula_sum            'C31 H23 Cl F6 N5 P Ru'
_chemical_formula_weight         747.04
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 110.666(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9459(8)
_cell_length_b                   17.2178(10)
_cell_length_c                   14.0795(8)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    123
_cell_measurement_theta_max      69
_cell_measurement_theta_min      4
_cell_volume                     2936.4(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27090
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.982
_diffrn_reflns_theta_min         3.992
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.304
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1321
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.0004155
_refine_ls_shift/su_mean         0.0000429
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.114 0.663E-01 0.285E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0360
_refine_ls_wR_factor_gt          0.0266
_refine_ls_wR_factor_ref         0.0251
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4765
_reflns_number_total             5389
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-9823.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2936.38(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7235051