Diphenylcarbazide acetonitrile solvate
Wang, Ying; Jian, Fangfang; Yang, Xujie; Lu, Lude; Wang, Xin; Fun, Hoong-Kun; Chantrapromma, Suchada; Razak, Ibrahim Abdul; Acta Crystallographica Section E 57 (2001) o312–o314; doi:10.1107/S160053680100397X

data_2200193
_publ_section_title
;
 Diphenylcarbazide acetonitrile solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o312
_journal_page_last               o314
_journal_paper_doi               10.1107/S160053680100397X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C15 H17 N5 O'
_chemical_formula_weight         283.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.4760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7818(2)
_cell_length_b                   15.3200(10)
_cell_length_c                   17.4690(10)
_cell_measurement_reflns_used    4025
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      1.77
_cell_volume                     1534.20(14)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT and SADABS (Sheldrick, 1996)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type
;
Siemens SMART CCD area-detector
;
_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  .0559
_diffrn_reflns_av_sigmaI/netI    .0572
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8214
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    .082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             600
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .18
_refine_diff_density_max         .367
_refine_diff_density_min         -.470
_refine_ls_extinction_coef       .019(5)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          .0834
_refine_ls_R_factor_gt           .0561
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1025P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1712
_reflns_number_gt                1756
_reflns_number_total             2624
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6060.cif
_cod_data_source_block           jff62m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200193
_cod_database_fobs_code          2200193