Effect of the electronic structure on the robustness of ruthenium(ii) bis-phenanthroline compounds for photodissociation of the co-ligand: synthesis, structural characterization, and density functional theory study
Deshpande, Megha S.; Morajkar, Sudesh M.; Srinivasan, Bikshandarkoil R.; Ahirwar, Mini Bharati; Deshmukh, Milind M.; New Journal of Chemistry 45 (2021) 5437–5451; doi:10.1039/D0NJ05921H

data_7060407
_publ_section_title
;
 Effect of the electronic structure on the robustness of ruthenium(ii)
 bis-phenanthroline compounds for photodissociation of the co-ligand:
 synthesis, structural characterization, and density functional theory
 study
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5437
_journal_page_last               5451
_journal_paper_doi               10.1039/D0NJ05921H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C40 H28 F12 N8 P2 Ru'
_chemical_formula_sum            'C40 H28 F12 N8 P2 Ru'
_chemical_formula_weight         1011.71
_chemical_name_common            'Ruthenium phenanthroline compound'
_chemical_name_systematic        'Ruthenium phenanthroline compound'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-17 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6540(5)
_cell_length_b                   10.7253(3)
_cell_length_c                   20.2024(6)
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.77
_cell_volume                     4041.9(2)
_computing_cell_refinement       'Apex 3 Version (2018.1)'
_computing_data_collection       'Apex 3 Version (2018.1)'
_computing_data_reduction        'Apex 3 Version (2018.1)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35415
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.978
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS Version 2012/1 (Sheldrick, Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.152
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6811
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 3379 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8723
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0310P)^2^+1.9852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0732
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    0.908
_reflns_Friedel_fraction_max     0.884
_reflns_number_gt                7919
_reflns_number_total             8723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05921h2.cif
_cod_data_source_block           MSDRu4_R5_0ma_b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060407.cif.
;
_cod_database_code               7060407
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              50998
_shelx_hkl_checksum              20006