Diclomezine: 6-(3,5-dichloro-4-methylphenyl)pyridazin-3(2<i>H</i>)-one
Kim, Hyunjee; Kim, Tae Ho; Kim, Jineun; Park, Ki-Min; Acta Crystallographica Section E 66 (2010) o3257–; doi:10.1107/S1600536810047409

data_2228562
_publ_section_title
;
 Diclomezine: 6-(3,5-dichloro-4-methylphenyl)pyridazin-3(2<i>H</i>)-one
;
_journal_coeditor_code           SJ5054
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3257
_journal_paper_doi               10.1107/S1600536810047409
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C11 H8 Cl2 N2 O'
_chemical_formula_sum            'C11 H8 Cl2 N2 O'
_chemical_formula_weight         255.09
_chemical_name_systematic
;
6-(3,5-dichloro-4-methylphenyl)pyridazin-3(2<i>H</i>)-one
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.557(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.745(4)
_cell_length_b                   13.850(5)
_cell_length_c                   8.481(3)
_cell_measurement_reflns_used    3791
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.94
_cell_volume                     1064.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10410
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.8968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+0.5573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                2038
_reflns_number_total             2657
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5054.cif
_cod_data_source_block           I
_cod_original_cell_volume        1064.7(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228562
_cod_database_fobs_code          2228562