Tricarbonyl(η^6^-1-tetralol)chromium
Sardone, N.; Seresini, P.; Zecchi, G.; Acta Crystallographica Section C 52 (1996) 613–615; doi:10.1107/S0108270195012856

data_2004651
_publ_section_title
;
 Tricarbonyl(\h^6^-1-tetralol)chromium
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              613
_journal_page_last               615
_journal_paper_doi               10.1107/S0108270195012856
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cr (C O)3 (C10 H12 O)]'
_chemical_formula_structural     'Cr (CO)3 C10 H12 O'
_chemical_formula_sum            'C13 H12 Cr O4'
_chemical_formula_weight         284.23
_chemical_name_systematic
;
Tricarbonyl(\h^6^-1-tetralol)chromium
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 91.60(1)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            8
_cell_length_a                   14.342(1)
_cell_length_b                   7.7990(8)
_cell_length_c                   21.592(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      35
_cell_volume                     2414.2(4)
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (B. A. Frenz & Associates, 1985)'
_computing_molecular_graphics    ' ORTEPII (Johnson, 1976)'
_computing_publication_material  ' PARST (Nardelli, 1983)'
_computing_structure_refinement  'MolEN (Fair, 1990)'
_computing_structure_solution    ' MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6468
_diffrn_reflns_reduction_process
;
......
;
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.850
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.5640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description
;
   prism
;
_exptl_crystal_F_000             1168.0
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         3712
_refine_ls_R_factor_all          0.04
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          3712
_reflns_number_total             4360
_reflns_observed_criterion       I>3\sI
_cod_data_source_file            na1200.cif
_cod_data_source_block           cgs-sar
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004651