Tricyanovinylalkynyl‒metal complexes: synthesis and some reactions
Bruce, Michael I.; Burgun, Aléxandre; Kramarczuk, Kathy A.; Nicholson, Brian K.; Parker, Christian R.; Skelton, Brian W.; White, Allan H.; Zaitseva, Natasha N.; Dalton Transactions  (2009) 33–36; doi:10.1039/b810720c

data_7000197
_publ_section_title
;
 Tricyanovinylalkynyl--metal complexes: synthesis and some reactions
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              33
_journal_page_last               36
_journal_paper_doi               10.1039/b810720c
_journal_year                    2009
_chemical_formula_moiety         'C41 H35 Cl1 N3 P Ru, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C41.5 H36 Cl2 N3 P Ru'
_chemical_formula_weight         779.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-11-27T08:59:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.1010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8831(6)
_cell_length_b                   8.7254(3)
_cell_length_c                   24.0230(8)
_cell_measurement_reflns_used    7652
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.6
_cell_measurement_theta_min      2.1
_cell_volume                     3804.4(2)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .086
_diffrn_reflns_av_unetI/netI     0.1228
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            19967
_diffrn_reflns_theta_full        37.55
_diffrn_reflns_theta_max         37.55
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  .91
_exptl_absorpt_correction_T_min  .83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         19967
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                9825
_reflns_number_total             19967
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b810720c.txt
_cod_data_source_block           br769a
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_original_formula_sum        'C41.50 H36 Cl2 N3 P Ru'
_cod_database_code               7000197