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_1563514
_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         'C24 H14 Nd2 O13'
_chemical_formula_structural     'Nd2 (C8 H4 O4)3 H2 O'
_chemical_formula_sum            'C24 H12 Nd2 O13'
_chemical_formula_weight         796.8
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.5346(3)
_cell_length_b                   11.3006(2)
_cell_length_c                   15.5119(3)
_cell_measurement_reflns_used    4875
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.242
_cell_measurement_theta_min      2.626
_cell_volume                     4826.64(14)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART/SAINT'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.987
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            251515
_diffrn_reflns_theta_full        45.51
_diffrn_reflns_theta_max         45.51
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    4.327
_exptl_absorpt_correction_T_max  0.384
_exptl_absorpt_correction_T_min  0.217
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_crystal_colour            purpple
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_description       block
_exptl_crystal_F_000             3039
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.217
_refine_diff_density_max         3.42
_refine_diff_density_min         -3.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    4.06
_refine_ls_goodness_of_fit_ref   3.56
_refine_ls_hydrogen_treatment    geom
_refine_ls_number_parameters     220
_refine_ls_number_reflns         20189
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.0141
_refine_ls_shift/su_mean         0.0030
_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          0.0380
_refine_ls_wR_factor_ref         0.0385
_reflns_number_gt                15287
_reflns_number_total             20189
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            JSSC-2010-183-1943.cif
_cod_data_source_block           3
_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 
;
_cod_original_cell_volume        4826.6(2)
_cod_original_sg_symbol_Hall     '-P -2xab;-2yc;-2zabc'
_cod_database_code               1563514