Chloro(dimethylformamide-κ<i>O</i>)(hydridotripyrazolylborato)(tripyrrol-1-ylphosphine-κ<i>P</i>)ruthenium(II)
Slugovc, Christian; Kirchner, Karl; Mereiter, Kurt; Acta Crystallographica Section E 62 (2006) m1356–m1358; doi:10.1107/S1600536806018277

data_2209194
_publ_section_title
Chloro(dimethylformamide-\k<i>O</i>)(hydridotripyrazolylborato)(tripyrrol-1-ylphosphine-\k<i>P</i>)ruthenium(II)
_journal_coeditor_code           HB2057
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1356
_journal_page_last               m1358
_journal_paper_doi               10.1107/S1600536806018277
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Ru (C9 H10 B N6) Cl (C3 H7 N O) (C12 H12 N3 P)]'
_chemical_formula_moiety         'C24 H29 B Cl N10 O P Ru'
_chemical_formula_sum            'C24 H29 B Cl N10 O P Ru'
_chemical_formula_weight         651.87
_chemical_name_common            '[Ru(Tp)Cl(PPyrl~3~)(DMF)]'
_chemical_name_systematic
;
Chloro(dimethylformamide-\kO)(hydridotripyrazolylborato)(tripyrrol-1-
ylphosphine-\kP)ruthenium(II)
;
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.046(2)
_cell_length_b                   22.749(4)
_cell_length_c                   12.683(2)
_cell_measurement_reflns_used    819
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.48
_cell_volume                     2878.3(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction
'SAINT, SADABS and XPREP in SHELXTL (Bruker, 2003)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23769
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.453
_refine_ls_extinction_coef       0.00085(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         8277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.023P)^2^+0.8425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                7117
_reflns_number_total             8277
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2057.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               2209194
_cod_database_fobs_code          2209194