Triethylaminium 4-(2-chlorobenzoyl)-3-methyl-1-(<i>p</i>-tolyl)-1<i>H</i>-pyrazol-5-olate
Duan, Xue-Min; Fan, Mei-Lian; Zheng, Peng-Wu; Acta Crystallographica Section E 61 (2005) o3831–o3833; doi:10.1107/S1600536805033441

data_2207116
_publ_section_title
;
 Triethylaminium
 4-(2-chlorobenzoyl)-3-methyl-1-(<i>p</i>-tolyl)-1<i>H</i>-pyrazol-5-olate
;
_journal_coeditor_code           AC6201
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3831
_journal_page_last               o3833
_journal_paper_doi               10.1107/S1600536805033441
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H16 N + , C18 H14 Cl N2 O2 -'
_chemical_formula_moiety         'C6 H16 N + , C18 H14 Cl N2 O2 -'
_chemical_formula_sum            'C24 H30 Cl N3 O2'
_chemical_formula_weight         427.96
_chemical_melting_point          451.0(10)
_chemical_name_systematic
;
Triethylaminium 4-(2-chlorobenzoyl)-3-methyl-1-(p-tolyl)-5-pyrazol-5-olate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.778(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.216(2)
_cell_length_b                   9.2475(10)
_cell_length_c                   23.913(2)
_cell_measurement_reflns_used    4315
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.66
_cell_measurement_theta_min      2.65
_cell_volume                     4727.6(8)
_computing_cell_refinement       'SMART (Or SAINT?)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24828
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         8307
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0816P)^2^+1.8822P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                5157
_reflns_number_total             8307
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6201.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4727.6(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207116
_cod_database_fobs_code          2207116