Structure of 1-[(<i>R</i>)-1',2-bis(diphenylphosphino)ferrocenyl]-(<i>S</i>)-<i>N</i>,<i>N</i>-dimethylethylamine
Shawkataly, O. B.; Fun, H.-K.; Chinnakali, K.; Yip, B.-C.; Teoh, S.-G.; Ito, Y.; Sawamura, M.; Acta Crystallographica Section C 49 (1993) 139–141; doi:10.1107/S010827019200790X

data_2002087
_publ_section_title
;Structure of
 1-[(<i>R</i>)-1',2-bis(diphenylphosphino)ferrocenyl]-(<i>S</i>)-<i>N</i>,<i>N</i>-dimethylethylamine
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              139
_journal_page_last               141
_journal_paper_doi               10.1107/S010827019200790X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C38 H37 Fe N P2'
_chemical_formula_weight         625.5
_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
;
SHELXTL PC^TM^ (Siemens Crystallographic Research Systems, 1990)
;
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.7290(10)
_cell_length_b                   10.864(2)
_cell_length_c                   34.350(6)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      7.5
_cell_volume                     3257.5(9)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4214
_diffrn_reflns_theta_max         55.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      1.269
_exptl_crystal_description       Needle
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.89
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     520
_refine_ls_number_reflns         3381
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.149
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0/[\s^2^(F)+0.0020F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0501
_reflns_number_observed          3381
_reflns_number_total             4213
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            li1012.cif
_cod_data_source_block           li1012_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.0/[\s^2^(F)+0.0020F^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)+0.0020F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C38 H37 Fe1 N1 P2'
_cod_database_code               2002087