4,4'-Methylenediantipyrine monohydrate
Merz, Klaus; Acta Crystallographica Section E 58 (2002) o338–o340; doi:10.1107/S1600536802003331

data_2200899
_publ_section_title
;
 4,4'-Methylenediantipyrine monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o338
_journal_page_last               o340
_journal_paper_doi               10.1107/S1600536802003331
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C23 H24 N4 O2, H2 O'
_chemical_formula_moiety         'C23 H24 N4 O2, H2 O'
_chemical_formula_sum            'C23 H26 N4 O3'
_chemical_formula_weight         406.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.436(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.937(3)
_cell_length_b                   14.740(4)
_cell_length_c                   12.085(3)
_cell_measurement_reflns_used    83
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      19.7
_cell_measurement_theta_min      3.2
_cell_volume                     2124.5(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1996)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full .990
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device_type  'Bruker CCD 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0374
_diffrn_reflns_av_sigmaI/netI    .0385
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12780
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    .086
_exptl_absorpt_correction_T_max  .991
_exptl_absorpt_correction_T_min  .970
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             864
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .1
_refine_diff_density_max         .186
_refine_diff_density_min         -.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          .0574
_refine_ls_R_factor_gt           .0470
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0661P)^2^+0.63P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1217
_refine_ls_wR_factor_ref         .1297
_reflns_number_gt                3017
_reflns_number_total             3704
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6093.cif
_cod_data_source_block           I
_cod_original_cell_volume        2124.4(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200899