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_2009545
_publ_section_title
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 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 Ce1 N15 O24'
_chemical_formula_sum            'C33 H42 Ce N15 O24'
_chemical_formula_weight         1172.91
_space_group_IT_number           2
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                83.09(5)
_cell_angle_beta                 76.79(5)
_cell_angle_gamma                77.00(3)
_cell_formula_units_Z            2
_cell_length_a                   11.495(5)
_cell_length_b                   11.815(5)
_cell_length_c                   18.400(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      45
_cell_measurement_theta_min      19
_cell_volume                     2364(2)
_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  0.058
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7046
_diffrn_reflns_theta_max         60.0
_diffrn_standards_decay_%        +-1.1
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    8.50
_exptl_absorpt_correction_T_max  1.76
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.70
_refine_diff_density_min         -2.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.77
_refine_ls_number_parameters     658
_refine_ls_number_reflns         6329
_refine_ls_R_factor_obs          0.0703
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^|F~o~| + 0.0033|F~o~|^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0745
_reflns_number_observed          6329
_reflns_number_total             6795
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1055.cif
_cod_data_source_block           li1055_structure_1_of_2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^|F~o~| +
0.0033|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~| + 0.0033|F~o~|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C33 H42 Ce1 N15 O24'
_cod_database_code               2009545