Investigating Unused Hydrogen Bond Acceptors Using Known and Hypothetical Crystal Polymorphism
Lewis, Thomas C.; Tocher, Derek A.; Price, Sarah L.; Crystal Growth & Design 5 (2005) 983–; doi:10.1021/cg049661o

data_4504946
_publ_section_title
;
 Investigating Unused Hydrogen Bond Acceptors Using Known and Hypothetical
 Crystal Polymorphism
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              983
_journal_paper_doi               10.1021/cg049661o
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C3 H7 N3 O5'
_chemical_formula_weight         165.12
_chemical_name_common
;
cyanuric acid dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.239(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.278(2)
_cell_length_b                   6.6757(11)
_cell_length_c                   8.6678(14)
_cell_measurement_reflns_used    2031
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.60
_cell_volume                     642.63(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2677
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         3.56
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.9652
_exptl_absorpt_correction_T_min  0.9234
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.096(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.3019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                737
_reflns_number_total             766
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg049661osi20041005_081815.cif
_cod_data_source_block           cyanuricaciddihydrate
_cod_original_cell_volume        642.64(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4504946