The influence of water on dielectric property in cocrystal compound of [orotic acid][melamine]·H2O
Xu, Hao-Ran; Zhang, Qian-Chong; Ren, Yan-Ping; Zhao, Hai-Xia; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun; CrystEngComm 13 (2011) 6361–; doi:10.1039/c1ce05623a

data_7206675
_publ_section_title
;
 The influence of water on dielectric property in cocrystal compound of
 [orotic acid][melamine]&#x00B7;H2O
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              6361
_journal_paper_doi               10.1039/c1ce05623a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C8 H12 N8 O5'
_chemical_formula_weight         300.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.233(7)
_cell_angle_beta                 97.935(6)
_cell_angle_gamma                99.632(6)
_cell_formula_units_Z            2
_cell_length_a                   8.1960(6)
_cell_length_b                   8.3777(7)
_cell_length_c                   9.7987(8)
_cell_measurement_reflns_used    2397
_cell_measurement_temperature    265(2)
_cell_measurement_theta_max      28.7567
_cell_measurement_theta_min      3.0566
_cell_volume                     593.88(9)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      265(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CrysAlis CCD, Oxford Diffraction Ltd.'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4246
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.9328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0705P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                1856
_reflns_number_total             2326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05623a.txt
_cod_data_source_block           1-265k
_cod_original_cell_volume        593.88(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206675