RE(H<sub>2</sub>C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)<sub>2</sub>·(OH)·xH<sub>2</sub>O (RE = La, Y and Gd): potential UV birefringent materials with strong optical anisotropy originating from the (H<sub>2</sub>C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)<sup>-</sup> group.
Hao, Xia; Luo, Min; Lin, Chensheng; Lin, Donghong; Cao, Liling; Ye, Ning; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12296–12302; doi:10.1039/c9dt02512j

data_7700653
_publ_section_title
;
 RE(H<sub>2</sub>C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)<sub>2</sub>&#x00B7;(OH)&#x00B7;xH<sub>2</sub>O
 (RE = La, Y and Gd): potential UV birefringent materials with strong
 optical anisotropy originating from the
 (H<sub>2</sub>C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)<sup>-</sup> group.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12296
_journal_page_last               12302
_journal_paper_doi               10.1039/c9dt02512j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C12 Gd2 N12 O22, 2(O)'
_chemical_formula_sum            'C12 Gd2 N12 O24'
_chemical_formula_weight         1010.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2019-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-14 deposited with the CCDC.    2019-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                88.646(13)
_cell_angle_beta                 82.997(14)
_cell_angle_gamma                65.216(11)
_cell_formula_units_Z            1
_cell_length_a                   9.0511(3)
_cell_length_b                   9.51690(10)
_cell_length_c                   9.6658(5)
_cell_measurement_reflns_used    2658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5010
_cell_measurement_theta_min      3.0730
_cell_volume                     749.92(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8599
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.358
_exptl_absorpt_coefficient_mu    4.501
_exptl_crystal_density_diffrn    2.238
_exptl_crystal_description       Prism
_exptl_crystal_F_000             476
_refine_diff_density_max         1.244
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3115
_reflns_number_total             3417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02512j2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7700653--7700655.cif.'
_cod_original_cell_volume        749.92(8)
_cod_database_code               7700653
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
;
_shelx_res_checksum              48996
_olex2_submission_special_instructions 'No special instructions were received'