5,7,9,10-Tetrahydro-5β,10β-methano-3aα,8aα-methylpropenocycloocta[1,2-<i>c</i>:5,6-<i>c</i>']dipyrazole-3,8(2<i>H</i>,4<i>H</i>)-dione monohydrate
Djaidi, Djamal; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.; Acta Crystallographica Section E 64 (2008) o1055–; doi:10.1107/S1600536808013512

data_2218555
_publ_section_title
;5,7,9,10-Tetrahydro-5\b,10\b-methano-3a\a,8a\a-methylpropenocycloocta[1,2-<i>c</i>:5,6-<i>c</i>']dipyrazole-3,8(2<i>H</i>,4<i>H</i>)-dione
 monohydrate
;
_journal_coeditor_code           TK2269
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1055
_journal_paper_doi               10.1107/S1600536808013512
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C15 H16 N4 O2, H2 O'
_chemical_formula_sum            'C15 H18 N4 O3'
_chemical_formula_weight         302.3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                85.412(9)
_cell_angle_beta                 88.369(8)
_cell_angle_gamma                67.089(11)
_cell_formula_units_Z            2
_cell_length_a                   6.4780(10)
_cell_length_b                   8.1570(10)
_cell_length_c                   14.812(2)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     718.62(18)
_computing_cell_refinement       'CAD-4 (Schagen <i>et al.</i>,  1989)'
_computing_data_collection       'CAD-4 (Schagen <i>et al.</i>,  1989)'
_computing_data_reduction        'Local program'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and CrystalMaker (CrystalMaker Software,
2005)
;
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS (Rae, 2000)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2695
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             320.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.64
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2357
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                2365
_reflns_number_total             2695
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2269.cif
_cod_data_source_block           I
_cod_original_cell_volume        718.6(2)
_cod_database_code               2218555