Regulated Formation of 2D Water Layers with Alternating Six-membered Quasi-planar and Chair Cluster Units by 1D Supramolecular Chain
Goto, Kenta; Shinmyozu, Teruo; Chemistry Letters 36 (2007) 1100–; doi:10.1246/cl.2007.1100

data_8000140
_publ_section_title
;
 Regulated Formation of 2D Water Layers with Alternating Six-membered
 Quasi-planar and Chair Cluster Units by 1D Supramolecular Chain
;
_journal_issue                   9
_journal_name_full               'Chemistry Letters'
_journal_page_first              1100
_journal_paper_doi               10.1246/cl.2007.1100
_journal_volume                  36
_journal_year                    2007
_chemical_formula_sum            'C5 H11 N3 O3'
_chemical_formula_weight         161.16
_chemical_name_common            4NHMe6Opym
_chemical_name_systematic        4-methylamino-6-oxopyrimidine
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.622(4)
_cell_angle_beta                 87.979(3)
_cell_angle_gamma                84.641(2)
_cell_formula_units_Z            2
_cell_length_a                   4.9585(3)
_cell_length_b                   7.5475(4)
_cell_length_c                   10.443(1)
_cell_measurement_reflns_used    2596
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.7
_cell_volume                     386.58(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9693
_diffrn_measured_fraction_theta_max 0.9693
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3422
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.834
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1707
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                1530
_reflns_number_total             1707
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            36-1100sup1.cif
_cod_data_source_block           4NHMe6Opym_dihydrate
_cod_database_code               8000140