Porous oligomeric materials synthesised using a new, highly active precatalyst based on ruthenium(III) and 2-phenylpyridine.
Pobłocki, Kacper; Jarzembska, Katarzyna N.; Kamiński, Radosław; Drzeżdżon, Joanna; Deresz, Krystyna A.; Schaniel, Dominik; Gołąbiewska, Anna; Gawdzik, Barbara; Rybiński, Przemysław; Jacewicz, Dagmara; Dalton transactions (Cambridge, England : 2003) 53 (2024) 4194–4203; doi:10.1039/d3dt04091g

data_7715049
_publ_section_title
;
 Porous oligomeric materials synthesised using a new, highly active
 precatalyst based on ruthenium(III) and 2-phenylpyridine.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4194
_journal_page_last               4203
_journal_paper_doi               10.1039/d3dt04091g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C13 H14 Cl2 N2 O2 Ru1 S1'
_chemical_formula_sum            'C13 H14 Cl2 N2 O2 Ru S'
_chemical_formula_weight         434.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2022-07-31 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                97.23(3)
_cell_angle_beta                 95.61(3)
_cell_angle_gamma                114.26(3)
_cell_formula_units_Z            2
_cell_length_a                   8.616(2)
_cell_length_b                   8.795(2)
_cell_length_c                   11.944(2)
_cell_measurement_reflns_used    19870
_cell_measurement_temperature    100
_cell_measurement_theta_max      37.31
_cell_measurement_theta_min      2.61
_cell_volume                     807.3(4)
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0013
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32046
_diffrn_reflns_theta_full        37.24
_diffrn_reflns_theta_max         37.47
_diffrn_reflns_theta_min         2.58
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.7866
_exptl_crystal_description       'triangular block'
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.4348
_refine_ls_goodness_of_fit_ref   1.4145
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    56
_refine_ls_number_parameters     190
_refine_ls_number_reflns         8197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.0452
_refine_ls_shift/su_mean         0.0017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                7363
_reflns_number_total             8197
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d3dt04091g2.cif
_cod_data_source_block           Ru1
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715049.cif.
;
_cod_original_cell_volume        807.4(4)
_cod_original_formula_sum        'C13 H14 Cl2 N2 O2 Ru1 S1'
_cod_database_code               7715049