[η^6^-2-Benzoyl-2-(1,2-dihydropyridin-2-ylidene)acetonitrile]tricarbonylchromium(0)
Duke, III, Charles B.; Ross, II, Charles R.; Burkey, Theodore J.; Acta Crystallographica Section E 62 (2006) m2086–m2088; doi:10.1107/S1600536806029904

data_2210314
_publ_section_title
'[\h^6^-2-Benzoyl-2-(1,2-dihydropyridin-2-ylidene)acetonitrile]tricarbonylchromium(0)'
_journal_coeditor_code           KP2047
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2086
_journal_page_last               m2088
_journal_paper_doi               10.1107/S1600536806029904
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cr (C14 H10 N2 O) (C O)3]'
_chemical_formula_moiety         'C17 H10 Cr N2 O4'
_chemical_formula_sum            'C17 H10 Cr N2 O4'
_chemical_formula_weight         358.27
_chemical_name_systematic
;
[\h^6^-2-Benzoyl-2-(1,2-dihydropyridin-2-ylidene)acetonitrile]
tricarbonylchromium(0)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.6266(4)
_cell_length_b                   10.3234(3)
_cell_length_c                   20.6939(6)
_cell_measurement_reflns_used    7332
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.810
_cell_measurement_theta_min      4.273
_cell_volume                     2911.07(15)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Proteum2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Raster3d (Merritt & Merritt, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  BrukerProteum
_diffrn_measurement_method       area-detector
_diffrn_radiation_monochromator  'osmic mirrors'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55017
_diffrn_reflns_theta_full        69.13
_diffrn_reflns_theta_max         69.13
_diffrn_reflns_theta_min         4.27
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.705
_exptl_absorpt_correction_T_max  0.8242
_exptl_absorpt_correction_T_min  0.5001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+4.6385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                2456
_reflns_number_total             2700
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2047.cif
_cod_data_source_block           I
_cod_database_code               2210314
_cod_database_fobs_code          2210314