Bis(triphenylphosphine)copper(I) Complexes of Orotate and l-Dihydroorotate
Donald J. Darensbourg; David L. Larkins; Joseph H. Reibenspies; Inorganic Chemistry 37 (1998) 6125–6128; doi:10.1021/ic980464m

data_4323163
_publ_section_title
;
 Bis(triphenylphosphine)copper(I) Complexes of Orotate and
 l-Dihydroorotate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6125
_journal_page_last               6128
_journal_paper_doi               10.1021/ic980464m
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C42 H39 Cu N2 O5 P2'
_chemical_formula_weight         777.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.452(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.750(3)
_cell_length_b                   14.846(6)
_cell_length_c                   17.382(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3701.9(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11568
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.725
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             1616
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.175(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.025
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     937
_refine_ls_number_reflns         11177
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.025
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_obs          0.0575
_refine_ls_shift/esd_max         1.981
_refine_ls_shift/esd_mean        0.199
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1641
_refine_ls_wR_factor_obs         0.1430
_reflns_number_observed          8898
_reflns_number_total             11181
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980464m_1.cif
_cod_data_source_block           dd367
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3702.0(18)
_cod_database_code               4323163