Base assisted C-C coupling between carbonyl and polypyridyl ligands in a Ru-NADH-type carbonyl complex.
Ghosh, Debashis; Fukushima, Takashi; Kobayashi, Katsuaki; Sen, Susan; Kitagawa, Susumu; Kato, Tatsuhisa; Tanaka, Koji; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4373–4381; doi:10.1039/c7dt00312a

data_7042254
_publ_section_title
;
 Base assisted C-C coupling between carbonyl and polypyridyl ligands in a
 Ru-NADH-type carbonyl complex.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4373
_journal_page_last               4381
_journal_paper_doi               10.1039/c7dt00312a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C33 H21 F6 N6 O4 P Ru'
_chemical_formula_weight         811.60
_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_method           SHELXL-2016/4
_audit_update_record
;
2016-11-24 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                68.476(11)
_cell_angle_beta                 75.226(14)
_cell_angle_gamma                77.465(15)
_cell_formula_units_Z            2
_cell_length_a                   8.5554(3)
_cell_length_b                   14.010
_cell_length_c                   14.658
_cell_measurement_reflns_used    6059
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      31.3022
_cell_measurement_theta_min      2.4856
_cell_volume                     1565.41(16)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'RIGAKU/MSC Meacury CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12236
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.486
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8936
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       Block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         1.618
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0753P)^2^+2.2492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5834
_reflns_number_total             6769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00312a2.cif
_cod_data_source_block           CrystalClear_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7042254--7042257.cif.
;
_cod_original_cell_volume        1565.38(18)
_cod_database_code               7042254
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              51927