Racemic tricarbonyl[(4a,5,6,7,8,8a-η)-2-phenyl-3,4-dihydro-2<i>H</i>-1-benzopyran]chromium(0)
van Tonder, Johannes H.; Bezuidenhoudt, Barend C. B.; Janse van Rensburg, J. Marthinus; Acta Crystallographica Section E 66 (2010) m1086–; doi:10.1107/S1600536810031028

data_2227620
_publ_section_title
;
 Racemic
 tricarbonyl[(4a,5,6,7,8,8a-\h)-2-phenyl-3,4-dihydro-2<i>H</i>-1-benzopyran]chromium(0)
;
_journal_coeditor_code           HY2329
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1086
_journal_paper_doi               10.1107/S1600536810031028
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cr (C15 H14 O) (C O)3]'
_chemical_formula_moiety         'C18 H14 Cr O4'
_chemical_formula_sum            'C18 H14 Cr O4'
_chemical_formula_weight         346.29
_chemical_name_common
;
Tricarbonyl(A-\h^6^-flavan)chromium(0)
;
_chemical_name_systematic
;
tricarbonyl(\h^6^-2-phenyl-1-benzopyran)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.7170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0275(2)
_cell_length_b                   13.1454(2)
_cell_length_c                   10.4473(2)
_cell_measurement_reflns_used    4557
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.39
_cell_volume                     1534.54(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20468
_diffrn_reflns_theta_full        32.06
_diffrn_reflns_theta_max         32.06
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.9376
_exptl_absorpt_correction_T_min  0.7657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                3728
_reflns_number_total             5342
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2329.cif
_cod_data_source_block           I
_cod_original_cell_volume        1534.55(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227620
_cod_database_fobs_code          2227620