Structure of (<i>R</i>)-1-[(<i>S</i>)-1',2-bis(diphenylphosphino)ferrocenyl]ethyl acetate
Shawkataly, O. B.; Khalil, H.; Fun, H.-K.; Chinnakali, K.; Teoh, S.-G.; Ito, Y.; Sawamura, M.; Acta Crystallographica Section C 49 (1993) 1898–1900; doi:10.1107/S0108270193003063

data_2001200
_publ_section_title
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 Structure of
 (<i>R</i>)-1-[(<i>S</i>)-1',2-bis(diphenylphosphino)ferrocenyl]ethyl
 acetate
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1898
_journal_page_last               1900
_journal_paper_doi               10.1107/S0108270193003063
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C38 H33 Fe O2 P2'
_chemical_formula_weight         639.4
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                71.55(2)
_cell_angle_beta                 85.42(2)
_cell_angle_gamma                73.97(2)
_cell_formula_units_Z            1
_cell_length_a                   8.684(2)
_cell_length_b                   10.100(2)
_cell_length_c                   10.109(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      7.5
_cell_volume                     808.3(4)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3978
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      1.302
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.28
_refine_ls_goodness_of_fit_obs   0.87
_refine_ls_hydrogen_treatment    'H atoms riding, only U's refined'
_refine_ls_number_parameters     420
_refine_ls_number_reflns         2493
_refine_ls_R_factor_obs          0.0483
_refine_ls_shift/esd_max         0.424
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0/[\s^2^(F) + 0.0003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0384
_reflns_number_observed          2493
_reflns_number_total             3978
_reflns_observed_criterion       F>2.0\s(F)
_cod_data_source_file            hh1031.cif
_cod_data_source_block           hh1031_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.0/[\s^2^(F) + 0.0003F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1.0/[\s^2^(F) +
0.0003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        808.3(3)
_cod_original_formula_sum        'C38 H33 Fe1 O2 P2'
_cod_database_code               2001200