Crystal structure of ruthenocenecarbonitrile
Strehler, Frank; Korb, Marcus; Lang, Heinrich; Acta Crystallographica Section E 71 (2015) 398–401; doi:10.1107/S205698901500540X

data_2240510
_publ_section_title
;
 Crystal structure of ruthenocenecarbonitrile
;
_journal_coeditor_code           WM5119
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              398
_journal_page_last               401
_journal_paper_doi               10.1107/S205698901500540X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ru (C5 H5) (C6 H4 N)]'
_chemical_formula_moiety         'C11 H9 N Ru'
_chemical_formula_sum            'C11 H9 N Ru'
_chemical_formula_weight         256.26
_chemical_name_systematic
;
Ruthenocenecarbonitrile
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 106.497(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   8.6802(2)
_cell_length_c                   7.29220(10)
_cell_measurement_reflns_used    26762
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.691
_cell_measurement_theta_min      3.502
_cell_volume                     437.123(17)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
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CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
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ORTEP-3 for Windows (Farrugia, 2012) and SHELXTL (Sheldrick,
2008)
;
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WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
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SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Gemini S CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0189
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            27710
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.509
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 5
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            'yellow green'
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_description       block
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0125
_refine_ls_R_factor_gt           0.0120
_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^)+(0.0218P)^2^+0.1909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0319
_refine_ls_wR_factor_ref         0.0321
_reflns_number_gt                877
_reflns_number_total             900
_reflns_threshold_expression     I>2\s(I)
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_shelxl_version_number           .2013