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_1563515
_publ_section_title
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 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
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_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 H32 Nd4 O28'
_chemical_formula_structural     'Nd4 (C8 H4 O4)6 (H2 O)4'
_chemical_formula_sum            'C48 H24 Nd4 O28'
_chemical_formula_weight         1625.63
_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                111.54(2)
_cell_angle_beta                 95.57(3)
_cell_angle_gamma                101.54(2)
_cell_formula_units_Z            1
_cell_length_a                   7.889(3)
_cell_length_b                   11.570(4)
_cell_length_c                   15.105(5)
_cell_measurement_reflns_used    9058
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.68
_cell_volume                     1234.3(8)
_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 26.03
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33199
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    4.235
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   'empirical (twinabs)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_description       platelet
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.28
_refine_diff_density_min         -2.16
_refine_ls_extinction_coef       0.60(5)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.14
_refine_ls_goodness_of_fit_ref   2.13
_refine_ls_hydrogen_treatment    geom
_refine_ls_number_parameters     210
_refine_ls_number_reflns         10113
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.0247
_refine_ls_shift/su_mean         0.0033
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0009F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                9509
_reflns_number_total             10113
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            JSSC-2010-183-1943.cif
_cod_data_source_block           4
_cod_depositor_comments
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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_database_code               1563515