Functionalised organometallic photoswitches containing dihydropyrene units
Gillespie, Angus A.; Roemer, Max; Jago, David; Sobolev, Alexandre N.; Nealon, Gareth L.; Spackman, Peter R.; Moggach, Stephen A.; Koutsantonis, George; Dalton Transactions  (2023) –; doi:10.1039/D3DT02505E

data_7714054
_publ_section_title
;
 Functionalised organometallic photoswitches containing dihydropyrene
 units
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02505E
_journal_year                    2023
_chemical_formula_moiety         'C69 H66 P2 Ru, 3(C H2 Cl2)'
_chemical_formula_sum            'C72 H72 Cl6 P2 Ru'
_chemical_formula_weight         1313.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-06-30 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.762(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9102(2)
_cell_length_b                   15.2917(4)
_cell_length_c                   46.4839(11)
_cell_measurement_reflns_used    10844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.226
_cell_volume                     6333.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Sapphire3 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0094336
_diffrn_orient_matrix_UB_12      -0.0443101
_diffrn_orient_matrix_UB_13      -0.0041164
_diffrn_orient_matrix_UB_21      0.0060704
_diffrn_orient_matrix_UB_22      0.0130363
_diffrn_orient_matrix_UB_23      -0.0145801
_diffrn_orient_matrix_UB_31      0.0788185
_diffrn_orient_matrix_UB_32      0.0042823
_diffrn_orient_matrix_UB_33      0.0018148
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1874
_diffrn_reflns_av_unetI/netI     0.1453
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            143318
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.794
_diffrn_reflns_theta_min         1.871
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.95865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       needle
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.097
_refine_diff_density_max         2.827
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         20731
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1873
_refine_ls_R_factor_gt           0.1238
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+65.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3001
_refine_ls_wR_factor_ref         0.3455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12617
_reflns_number_total             20731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02505e2.cif
_cod_data_source_block           gk473a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714054
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.945
_shelx_res_checksum              86256