Coordination of bis(azol-1-yl)methane-based bisphosphines towards Ru(II), Rh(I), Pd(II) and Pt(II): synthesis, structural and catalytic studies.
Bhat, Sajad A.; Pandey, Madhusudan K.; Mague, Joel T.; Balakrishna, Maravanji S.; Dalton transactions (Cambridge, England : 2003) 46 (2016) 227–241; doi:10.1039/c6dt04094b

data_7041247
_publ_section_title
;
 Coordination of bis(azol-1-yl)methane-based bisphosphines towards Ru(II),
 Rh(I), Pd(II) and Pt(II): synthesis, structural and catalytic studies.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              227
_journal_page_last               241
_journal_paper_doi               10.1039/c6dt04094b
_journal_volume                  46
_journal_year                    2016
_chemical_formula_moiety         'C35 H31 Cl3 N6 P2 Ru'
_chemical_formula_sum            'C35 H31 Cl3 N6 P2 Ru'
_chemical_formula_weight         805.02
_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-2014/7
_audit_update_record
;
2016-11-17 deposited with the CCDC.
2016-11-23 downloaded from the CCDC.
;
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_cell_angle_beta                 79.437(2)
_cell_angle_gamma                78.663(2)
_cell_formula_units_Z            4
_cell_length_a                   9.4977(3)
_cell_length_b                   18.3954(4)
_cell_length_c                   19.9460(5)
_cell_measurement_reflns_used    37015
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.2400
_cell_measurement_theta_min      2.2230
_cell_volume                     3358.94(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku saturn 724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.223
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90277
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS RIGAKU 1999'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.145
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_refine_diff_density_max         0.381
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_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^)+(0.0270P)^2^+3.5500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10644
_reflns_number_total             11835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04094b2.cif
_cod_data_source_block           Compound-12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041235--7041247.cif.
;
_cod_original_cell_volume        3358.93(15)
_cod_database_code               7041247
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              26501