(η^4^-<i>s</i>-<i>cis</i>-1,3-Butadiene)tetracarbonylchromium(0)
Reiss, Guido J.; Finze, Maik; Acta Crystallographica Section E 67 (2011) m333–; doi:10.1107/S1600536811004636

data_2229507
_publ_section_title
;
 (\h^4^-<i>s</i>-<i>cis</i>-1,3-Butadiene)tetracarbonylchromium(0)
;
_journal_coeditor_code           SI2332
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m333
_journal_paper_doi               10.1107/S1600536811004636
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cr (C4 H6) (C O)4]'
_chemical_formula_moiety         'C8 H6 Cr O4'
_chemical_formula_sum            'C8 H6 Cr O4'
_chemical_formula_weight         218.13
_chemical_name_systematic
;
(\h^4^-<i>s</i>-<i>cis</i>-1,3-Butadiene)tetracarbonylchromium(0)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.728(7)
_cell_angle_beta                 81.840(8)
_cell_angle_gamma                69.127(8)
_cell_formula_units_Z            2
_cell_length_a                   6.4011(8)
_cell_length_b                   6.7666(8)
_cell_length_c                   11.0642(10)
_cell_measurement_reflns_used    2257
_cell_measurement_temperature    137.0(10)
_cell_measurement_theta_max      28.7267
_cell_measurement_theta_min      3.4197
_cell_volume                     442.80(9)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      137(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2829
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0276
_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^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                1498
_reflns_number_total             1735
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2332.cif
_cod_data_source_block           I
_cod_original_cell_volume        442.80(8)
_cod_database_code               2229507
_cod_database_fobs_code          2229507