Noninnocence of the deprotonated 1,2-bis((1<i>H</i>-pyrrol-2-yl)methylene)hydrazine bridge in diruthenium frameworks - a function of co-ligands.
Kumari, Maya; Bera, Sudip Kumar; Lahiri, Goutam Kumar; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9891–9903; doi:10.1039/d1dt01488a

data_7707671
_publ_section_title
;
 Noninnocence of the deprotonated
 1,2-bis((1<i>H</i>-pyrrol-2-yl)methylene)hydrazine bridge in diruthenium
 frameworks - a function of co-ligands.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9891
_journal_page_last               9903
_journal_paper_doi               10.1039/d1dt01488a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C27 H22 N8 Ru, Cl O4'
_chemical_formula_sum            'C27 H22 Cl N8 O4 Ru'
_chemical_formula_weight         659.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-26 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                65.971(7)
_cell_angle_beta                 75.515(6)
_cell_angle_gamma                85.018(6)
_cell_formula_units_Z            2
_cell_length_a                   9.3715(7)
_cell_length_b                   12.8604(10)
_cell_length_c                   14.0731(10)
_cell_measurement_reflns_used    10626
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.2620
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_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.898
_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    -70.00  70.00   1.00    5.00    --  -20.00   0.00-180.00  140
  2  \w    -98.00  19.00   1.00    5.00    --  -20.00 -72.00  36.00  117
  3  \w    -70.00  10.00   1.00    5.00    --  -20.00 -72.00-180.00   80
  4  \w    -53.00   0.00   1.00    5.00    --  -20.00  72.00 -36.00   53
  5  \w    -35.00  -5.00   1.00    5.00    --  -20.00 -72.00 108.00   30
  6  \w    -59.00  70.00   1.00    5.00    --  -20.00  72.00-180.00  129
  7  \w    -98.00 -89.00   1.00    5.00    --  -20.00 -72.00-108.00    9
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0724635000
_diffrn_orient_matrix_UB_12      -0.0153411000
_diffrn_orient_matrix_UB_13      0.0324007000
_diffrn_orient_matrix_UB_21      -0.0173688000
_diffrn_orient_matrix_UB_22      0.0584297000
_diffrn_orient_matrix_UB_23      -0.0144672000
_diffrn_orient_matrix_UB_31      -0.0236494000
_diffrn_orient_matrix_UB_32      0.0006674000
_diffrn_orient_matrix_UB_33      -0.0443457000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22114
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.209
_diffrn_reflns_theta_min         2.245
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         8746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0603P)^2^+1.0278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7193
_reflns_number_total             8746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01488a2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7707670--7707674.cif.'
_cod_database_code               7707671
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         CHNORu1
_shelx_estimated_absorpt_t_max   0.960
_shelx_estimated_absorpt_t_min   0.912
_reflns_odcompleteness_completeness 89.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.14
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C26(H26), C3(H3), C7(H7), C15(H15), C24(H24), C13(H13), C16(H16),
 C8(H8), C2(H2), C5(H5), C25(H25), C14(H14), C1(H1), C20(H20), C9(H9), C11(H11),
  C18(H18), C10(H10), C22(H22), C21(H21), C19(H19)
;
_shelx_res_checksum              77070
_shelx_hkl_checksum              23608
_shelx_fab_checksum              46943
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.837