Cerium(III) and neodymium(III) picrate complexes with tetramethylurea
Barberato, C.; Castellano, E.E.; Vicentini, G.; Isolani, P.C.; Lima, M.I.R.; Acta Crystallographica Section C 50 (1994) 351–354; doi:10.1107/S0108270193008765

data_2009546
_publ_section_title
;
 Cerium(III) and neodymium(III) picrate complexes with tetramethylurea
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              351
_journal_page_last               354
_journal_paper_doi               10.1107/S0108270193008765
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C33 H42 N15 Nd1 O24'
_chemical_formula_sum            'C33 H42 N15 Nd O24'
_chemical_formula_weight         1177.03
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 112.20(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   18.913(5)
_cell_length_b                   12.386(5)
_cell_length_c                   22.134(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      50
_cell_measurement_theta_min      15
_cell_volume                     4801(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9824
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        +-1.0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    9.37
_exptl_absorpt_correction_T_max  1.41
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_number_parameters     658
_refine_ls_number_reflns         6052
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^|F~o~| + 0.0017|F~o~|^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0642
_reflns_number_observed          6052
_reflns_number_total             8270
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1055.cif
_cod_data_source_block           li1055_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^|F~o~| +
0.0017|F~o~|^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^|F~o~| + 0.0017|F~o~|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4800(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C33 H42 N15 Nd1 O24'
_cod_database_code               2009546