Structure of dicarbonyl[(8,9,11,12,13,14-η)-12,19-dimethoxypodocarpa-8,11,13-triene]thiocarbonylchromium(0)
Clark, G. R.; Cambie, R. C.; King, M. D.; Rutledge, P. S.; Woodgate, P. D.; Acta Crystallographica Section C 49 (1993) 1892–1895; doi:10.1107/S0108270193004172

data_2001198
_publ_section_title
;Structure of
 dicarbonyl[(8,9,11,12,13,14-\h)-12,19-dimethoxypodocarpa-8,11,13-triene]thiocarbonylchromium(0)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1892
_journal_page_last               1895
_journal_paper_doi               10.1107/S0108270193004172
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H28 Cr O4 S'
_chemical_formula_weight         440.52
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.321(6)
_cell_length_b                   12.7900(10)
_cell_length_c                   22.822(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290.5(10)
_cell_measurement_theta_max      12.67
_cell_measurement_theta_min      9.04
_cell_volume                     2137.0(18)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2563
_diffrn_reflns_theta_max         27.96
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  1.0019
_exptl_absorpt_correction_T_min  0.8985
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      1.330(10)
_exptl_crystal_description       Needles
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.26
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     314
_refine_ls_number_reflns         1360
_refine_ls_R_factor_obs          0.0412
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1.5735/[\s^2^(F)+0.000127F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0333
_reflns_number_observed          1360
_reflns_number_total             2563
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hl1032.cif
_cod_data_source_block           hl1032_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1.5735/[\s^2^(F)+0.000127F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1.5735/[\s^2^(F)+0.000127F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2137.0(17)
_cod_database_code               2001198