Ruthenium water oxidation catalysts containing the non-planar tetradentate ligand, biisoquinoline dicarboxylic acid (biqaH2).
Scherrer, Dominik; Schilling, Mauro; Luber, Sandra; Fox, Thomas; Spingler, Bernhard; Alberto, Roger; Richmond, Craig J.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 19361–19367; doi:10.1039/c6dt03880h

data_7041220
_publ_section_title
;
 Ruthenium water oxidation catalysts containing the non-planar
 tetradentate ligand, biisoquinoline dicarboxylic acid (biqaH2).
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19361
_journal_page_last               19367
_journal_paper_doi               10.1039/c6dt03880h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C40 H30 Br2 N4 O6 Ru'
_chemical_formula_weight         923.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-10-06 deposited with the CCDC.
2016-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                66.242(4)
_cell_angle_beta                 67.419(4)
_cell_angle_gamma                62.385(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5539(5)
_cell_length_b                   12.8514(5)
_cell_length_c                   15.2740(5)
_cell_measurement_reflns_used    8211
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      31.861
_cell_measurement_theta_min      2.667
_cell_volume                     1938.46(15)
_computing_cell_refinement       'CrysAlis RED (Agilent, 2014)'
_computing_data_collection       'CrysAlis RED (Agilent, 2014)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur Ruby'
_diffrn_measurement_method       '\o oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40278
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.683
_exptl_absorpt_coefficient_mu    2.517
_exptl_absorpt_correction_T_max  0.8845
_exptl_absorpt_correction_T_min  0.4729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
TITL CR181215
CELL   12.5539   12.8514   15.2740     66.24     67.42     62.38
SPGR P-1
C101 0.252 0.472 0.070 !       3.68 eA-3
Q102 0.824 0.246 0.074 !       2.89 eA-3
C103 0.167 0.540 0.012 !       2.89 eA-3
C104 0.955 0.400 0.000 !       1.86 eA-3
Q105 0.080 0.286 0.483 !       1.58 eA-3
Q106 0.673 0.507 0.250 !       1.50 eA-3
Q107 0.129 0.329 0.438 !       1.42 eA-3
Q108 0.183 0.659 0.232 !       1.42 eA-3
Q109 0.101 0.779 0.253 !       1.24 eA-3
C110 0.013 0.671 0.076 !       1.12 eA-3
C111 0.826 0.561 0.010 !       1.11 eA-3
Q112 0.124 0.653 0.105 !       1.10 eA-3
Q113 0.155 0.715 0.159 !       1.09 eA-3
Q114 0.018 0.828 0.169 !       1.05 eA-3
Q115 0.028 0.706 0.060 !       0.99 eA-3
Q116 0.390 0.842 0.338 !       0.94 eA-3
Q117 0.388 0.935 0.331 !       0.91 eA-3
Q118 0.894 0.950 0.232 !       0.81 eA-3
Q119 0.220 0.609 0.185 !       0.78 eA-3
Q120 0.358 0.942 0.389 !       0.77 eA-3
C121 0.954 0.294 0.017 !       0.77 eA-3
Q122 0.437 0.856 0.354 !       0.72 eA-3
Q123 0.389 0.796 0.423 !       0.67 eA-3
Q124 0.557 0.789 0.110 !       0.66 eA-3
Q125 0.404 0.638 0.234 !       0.65 eA-3
Q126 0.206 0.673 0.108 !       0.63 eA-3
Q127 0.752 0.580 0.441 !       0.62 eA-3
Q128 0.675 0.094 0.498 !       0.61 eA-3
Q129 0.682 0.499 0.307 !       0.60 eA-3
Q130 0.411 0.050 0.373 !       0.60 eA-3
Q131 0.755 0.972 0.300 !       0.59 eA-3
Q132 0.704 0.919 0.439 !       0.58 eA-3
Q133 0.468 0.855 0.220 !       0.58 eA-3
Q134 0.467 0.200 0.303 !       0.56 eA-3
Q135 0.765 0.067 0.231 !       0.56 eA-3
Q136 0.940 0.430 0.206 !       0.55 eA-3
C137 0.909 0.246 0.019 !       0.55 eA-3
Q138 0.571 0.348 0.067 !       0.54 eA-3
Q139 0.421 0.918 0.248 !       0.53 eA-3
Q140 0.343 0.723 0.346 !       0.52 eA-3
Q141 0.798 0.975 0.237 !       0.52 eA-3
Q142 0.480 0.230 0.136 !       0.52 eA-3
Q143 0.751 0.339 0.013 !       0.52 eA-3
Q144 0.752 0.635 0.404 !       0.52 eA-3
Q145 0.209 0.038 0.331 !       0.52 eA-3
Q146 0.434 0.250-0.003 !       0.51 eA-3
Q147 0.401 0.099 0.391 !       0.51 eA-3
Q148 0.811 0.056 0.212 !       0.51 eA-3
Q149 0.621 0.931 0.105 !       0.50 eA-3
;
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+2.7593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6077
_reflns_number_total             7918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03880h2.cif
_cod_data_source_block           cr181215_sq
_cod_depositor_comments          'Adding full bibliography for 7041220.cif.'
_cod_original_cell_volume        1938.47(16)
_cod_database_code               7041220
_shelx_estimated_absorpt_t_min   0.473
_shelx_estimated_absorpt_t_max   0.884
_shelxl_version_number           2014-1
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              20078
_shelx_fab_checksum              30671