4,4',6,6'-Tetramethyl-2,2'-bipyrimidine hexahydrate
Ma, Yanni; Zhou, Le; Deng, Dongsheng; Ji, Baoming; Acta Crystallographica Section E 65 (2009) o848–o849; doi:10.1107/S1600536809010095

data_2221250
_publ_section_title
;
 4,4',6,6'-Tetramethyl-2,2'-bipyrimidine hexahydrate
;
_journal_coeditor_code           AT2743
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o848
_journal_page_last               o849
_journal_paper_doi               10.1107/S1600536809010095
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H14 N4, 6H2 O'
_chemical_formula_moiety         'C12 H14 N4, 6(H2 O)'
_chemical_formula_sum            'C12 H26 N4 O6'
_chemical_formula_weight         322.37
_chemical_name_systematic
;
4,4',6,6'-Tetramethyl-2,2'-bipyrimidine hexahydrate
;
_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                98.233(3)
_cell_angle_beta                 91.774(4)
_cell_angle_gamma                102.599(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8622(19)
_cell_length_b                   11.098(3)
_cell_length_c                   11.750(3)
_cell_measurement_reflns_used    1270
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.979
_cell_measurement_theta_min      0.961
_cell_volume                     862.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6492
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_correction_T_min  0.9605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.154
_refine_ls_extinction_coef       0.045(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXS97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0473
_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^)+(0.074P)^2^+0.0388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                2026
_reflns_number_total             3196
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2743.cif
_cod_data_source_block           I
_cod_original_cell_volume        862.4(4)
_cod_database_code               2221250
_cod_database_fobs_code          2221250