Tricarbonyl(η^6^-3-methyl-2-vinylbenzoic acid)chromium
Lamiot, J.; Baert, F.; Brocard, J.; Goetgheluck, S.; Acta Crystallographica Section C 52 (1996) 595–597; doi:10.1107/S0108270195013114

data_2004657
_publ_section_title
;
 Tricarbonyl(\h^6^-3-methyl-2-vinylbenzoic acid)chromium
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              595
_journal_page_last               597
_journal_paper_doi               10.1107/S0108270195013114
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cr (C O)3 (C10 H10 O2)]'
_chemical_formula_sum            'C13 H10 Cr O5'
_chemical_formula_weight         298.2
_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_type_scat_source
'IntTabIV, and Stewart, Davidson & Simpson (1965) for H atoms'
_cell_angle_alpha                96.03(15)
_cell_angle_beta                 104.12(16)
_cell_angle_gamma                104.84(16)
_cell_formula_units_Z            2
_cell_length_a                   6.966(4)
_cell_length_b                   8.993(4)
_cell_length_c                   10.932(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      20
_cell_volume                     631.7(10)
_computing_cell_refinement       'Philips PW1100 software'
_computing_data_collection       'Philips PW1100 software'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
'ORTEP (Johnson, 1976); PLUTO (Motherwell & Clegg, 1978)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4992
_diffrn_reflns_theta_max         37
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_density_method    none
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.15
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2094
_refine_ls_R_factor_obs          0.0474
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.0011F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0479
_reflns_number_observed          2094
_reflns_number_total             4728
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1203.cif
_cod_data_source_block           pa1203a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F~o~)+0.0011F~o~^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~)+0.0011F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        632(4)
_cod_database_code               2004657