Synthesis, crystal structure and thermal behavior of two hydrated forms of lanthanide phthalates Ln2(O2+C6H4‒CO2)3(H2O) (Ln=Ce, Nd) and Nd2(O2C‒C6H4‒CO2)3(H2O)3
Pizon, David; Henry, Natacha; Loiseau, Thierry; Roussel, Pascal; Abraham, Francis; Journal of Solid State Chemistry 183 (2010) 1943–1948; doi:10.1016/j.jssc.2010.06.021

data_1563513
_publ_section_title
;
 Synthesis, crystal structure and thermal behavior of two hydrated forms
 of lanthanide phthalates Ln2(O2+C6H4--CO2)3(H2O) (Ln=Ce, Nd) and
 Nd2(O2C--C6H4--CO2)3(H2O)3
;
_journal_issue                   9
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1943
_journal_page_last               1948
_journal_paper_doi               10.1016/j.jssc.2010.06.021
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'C48 H28 Ce4 O26'
_chemical_formula_structural     'Ce4 (C8 H4 O4)6 (H2 O)2'
_chemical_formula_sum            'C48 H24 Ce4 O26'
_chemical_formula_weight         1577.17
_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                111.667(1)
_cell_angle_beta                 95.073(1)
_cell_angle_gamma                102.134(1)
_cell_formula_units_Z            1
_cell_length_a                   7.9053(2)
_cell_length_b                   11.7211(2)
_cell_length_c                   15.0873(4)
_cell_measurement_reflns_used    4455
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.845
_cell_measurement_theta_min      2.680
_cell_volume                     1248.78(5)
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55289
_diffrn_reflns_theta_full        33.14
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    3.669
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_type   'empirical (TWINABS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.0965
_exptl_crystal_description       platelet
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.515
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.09
_refine_diff_density_min         -1.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.62
_refine_ls_goodness_of_fit_ref   2.44
_refine_ls_hydrogen_treatment    geom
_refine_ls_number_parameters     201
_refine_ls_number_reflns         30016
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.0076
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                24641
_reflns_number_total             30016
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            JSSC-2010-183-1943.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_original_cell_volume        1248.78(8)
_cod_database_code               1563513