Diverse modes of functionalisation of ruthenium coordinated β-ketoiminate analogues.
Bera, Sudip Kumar; Panda, Sanjib; Dey Baksi, Sourajit; Lahiri, Goutam Kumar; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15897–15906; doi:10.1039/c8dt02940g

data_7047834
_publ_section_title
;
 Diverse modes of functionalisation of ruthenium coordinated
 \b-ketoiminate analogues.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15897
_journal_page_last               15906
_journal_paper_doi               10.1039/c8dt02940g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C23 H24 Cl N O6 Ru'
_chemical_formula_sum            'C23 H24 Cl N O6 Ru'
_chemical_formula_weight         546.95
_chemical_name_systematic        5b
_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_date             2018-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-04-04 deposited with the CCDC.
2018-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                71.213(3)
_cell_angle_beta                 85.477(3)
_cell_angle_gamma                79.983(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7720(4)
_cell_length_b                   11.2425(4)
_cell_length_c                   11.6540(3)
_cell_measurement_reflns_used    3598
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1780
_cell_measurement_theta_min      2.2080
_cell_volume                     1193.28(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -110.00  25.00   0.50    8.00    --  -20.00   0.00 108.00  270
  2  \w   -110.00 -53.50   0.50    8.00    --  -20.00 -72.00 108.00  113
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0325108000
_diffrn_orient_matrix_UB_12      0.0636742000
_diffrn_orient_matrix_UB_13      -0.0086069000
_diffrn_orient_matrix_UB_21      -0.0094926000
_diffrn_orient_matrix_UB_22      -0.0136862000
_diffrn_orient_matrix_UB_23      0.0636497000
_diffrn_orient_matrix_UB_31      0.0654918000
_diffrn_orient_matrix_UB_32      0.0176673000
_diffrn_orient_matrix_UB_33      0.0031793000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.805
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4425
_diffrn_reflns_point_group_measured_fraction_full 0.805
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         1.846
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.823
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0512
_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^)+(0.1222P)^2^+0.4633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1739
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2988
_reflns_number_total             3383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02940g2.cif
_cod_data_source_block           5b
_cod_depositor_comments
'Adding full bibliography for 7047833--7047841.cif.'
_cod_database_code               7047834
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C40 H30 N2 O2 Cl1 Ru1'
_reflns_odcompleteness_completeness 78.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C19(H19), C11(H11), C14(H14)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C17(H17A,H17B,H17C), C12(H12A,H12B,H12C),
 C16(H16A,H16B,H16C), C23(H23A,H23B,H23C)
;
_shelx_res_checksum              46302
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.312
_oxdiff_exptl_absorpt_empirical_full_min 0.496