(3,6-Dichloropyridin-2-yl)(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methanone
Zhuang, Yue; Zhang, Shan-Shan; Yin, Xian-Hong; Zhao, Kai; Lin, Cui-Wu; Acta Crystallographica Section E 64 (2008) o1224–; doi:10.1107/S1600536808015006

data_2218598
_publ_section_title
;
 (3,6-Dichloropyridin-2-yl)(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methanone
;
_journal_coeditor_code           BG2182
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1224
_journal_paper_doi               10.1107/S1600536808015006
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C11 H9 Cl2 N3 O'
_chemical_formula_sum            'C11 H9 Cl2 N3 O'
_chemical_formula_weight         270.11
_chemical_name_systematic
;
(3,6-Dichloropyridin-2-yl)(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methanone
;
_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                75.554(2)
_cell_angle_beta                 89.627(3)
_cell_angle_gamma                86.819(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3440(10)
_cell_length_b                   8.7981(12)
_cell_length_c                   9.6490(14)
_cell_measurement_reflns_used    1363
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.397
_cell_measurement_theta_min      2.16
_cell_volume                     602.79(15)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3145
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.7870
_exptl_absorpt_correction_T_min  0.7796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0468P)^2^+0.2168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                1543
_reflns_number_total             2102
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2182.cif
_cod_data_source_block           I
_cod_database_code               2218598
_cod_database_fobs_code          2218598