Racemic tricarbonyl(η^6^-7-methoxyflavan)chromium(0)
Tonder, Johannes. H. van; Bezuidenhoudt, Barend C. B.; Janse van Rensburg, J. Marthinus; Acta Crystallographica Section E 66 (2010) m907–m908; doi:10.1107/S1600536810024992

data_2227136
_publ_section_title
;
 Racemic tricarbonyl(\h^6^-7-methoxyflavan)chromium(0)
;
_journal_coeditor_code           ZB2005
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m907
_journal_page_last               m908
_journal_paper_doi               10.1107/S1600536810024992
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cr (C16 H16 O2) (C O)3]'
_chemical_formula_moiety         'C19 H16 Cr O5'
_chemical_formula_sum            'C19 H16 Cr O5'
_chemical_formula_weight         376.32
_chemical_name_common
;
tricarbonyl(\h^6^-7-methoxyflavan)chromium(0)
;
_chemical_name_systematic
;
tricarbonyl(\h^6^-7-methoxy-2-phenyl-3,4-dihydro-2<i>H</i>-
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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.1710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8422(2)
_cell_length_b                   12.3850(3)
_cell_length_c                   15.0146(3)
_cell_measurement_reflns_used    5285
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.22
_cell_volume                     1656.42(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_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 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12982
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.8467
_exptl_absorpt_correction_T_min  0.7574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.0884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                3224
_reflns_number_total             3985
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zb2005.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227136
_cod_database_fobs_code          2227136