Tricarbonyl(2-methyl-2-η^6^-phenyl-1,3-dioxolane)chromium(0)
Duke, III, Charles B.; Ross, Charles R.; Burkey, Theodore J.; Acta Crystallographica Section E 66 (2010) m148–; doi:10.1107/S1600536810000759

data_2225045
_publ_section_title
;
 Tricarbonyl(2-methyl-2-\h^6^-phenyl-1,3-dioxolane)chromium(0)
;
_journal_coeditor_code           KP2246
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m148
_journal_paper_doi               10.1107/S1600536810000759
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cr (C10 H12 O2) (C O)3]'
_chemical_formula_moiety         'C13 H12 Cr O5'
_chemical_formula_sum            'C13 H12 Cr O5'
_chemical_formula_weight         300.23
_chemical_name_systematic
;
Tricarbonyl(2-methyl-2-h^6^-phenyl-1,3-dioxolane)chromium(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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.573(2)
_cell_angle_beta                 79.277(2)
_cell_angle_gamma                62.7340(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1950(3)
_cell_length_b                   7.2120(3)
_cell_length_c                   13.9235(6)
_cell_measurement_reflns_used    8653
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.45
_cell_measurement_theta_min      3.29
_cell_volume                     619.79(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'PROTEUM2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and RASTER3D (Merritt & Bacon, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker Proteum'
_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  0.028
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13788
_diffrn_reflns_theta_full        67.5
_diffrn_reflns_theta_max         68.7
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    7.743
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_correction_T_min  0.4885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.2689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                2066
_reflns_number_total             2163
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2246.cif
_cod_data_source_block           I
_cod_database_code               2225045
_cod_database_fobs_code          2225045