Pentacarbonyl(4-phenylpyridine)tungsten(0) and pentacarbonyl(2-phenylpyridine)chromium(0)
Creaven, Bernadette S.; Howie, R. Alan; Long, Conor; Acta Crystallographica Section C 57 (2001) 385–387; doi:10.1107/S0108270101000622

data_2011877
_publ_section_title
;
 Pentacarbonyl(4-phenylpyridine)tungsten(0) and
 pentacarbonyl(2-phenylpyridine)chromium(0)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              385
_journal_page_last               387
_journal_paper_doi               10.1107/S0108270101000622
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cr (C O)5 (C11 H9 N)]'
_chemical_formula_moiety         'C16 H9 Cr N O5'
_chemical_formula_sum            'C16 H9 Cr N O5'
_chemical_formula_weight         347.24
_chemical_name_systematic
;
Pentacarbonyl(2-phenylpyridine)chromium(0)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 92.60(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.223(4)
_cell_length_b                   13.635(12)
_cell_length_c                   18.170(9)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.0
_cell_measurement_theta_min      7.5
_cell_volume                     1540.1(18)
_computing_cell_refinement       'P3/R3 software'
_computing_data_collection       'P3/R3 software (Nicolet, 1980)'
_computing_data_reduction        'RDNIC (Howie, 1980)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'MULTAN87 (Debaerdemaeker et al., 1987)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Nicolet P3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .153
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4494
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .767
_exptl_absorpt_correction_T_max  .858
_exptl_absorpt_correction_T_min  .691
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(XABS 2.0; Parkin et al., 1995)'
_exptl_crystal_colour            yellow_green
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          .56
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .20
_refine_diff_density_max         .35
_refine_diff_density_min         -.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          .203
_refine_ls_R_factor_gt           .087
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0310P)^2^+1.0286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .157
_reflns_number_gt                1781
_reflns_number_total             4494
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1123.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011877
_cod_database_fobs_code          2011877