Ethyl 3-(2-chlorophenyl)-5-(diethoxyphosphinoyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole-5-carboxylate
Wang, Ting-Ting; Gao, Feng; Xue, Mei; Song, Ying-Jun; Wang, Wen-Hu; Acta Crystallographica Section E 63 (2007) o2549–o2550; doi:10.1107/S1600536807016327

data_2213222
_publ_section_title
;Ethyl
 3-(2-chlorophenyl)-5-(diethoxyphosphinoyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole-5-carboxylate
;
_journal_coeditor_code           CI2338
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2549
_journal_page_last               o2550
_journal_paper_doi               10.1107/S1600536807016327
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H26 Cl N2 O5 P'
_chemical_formula_moiety         'C22 H26 Cl N2 O5 P'
_chemical_formula_sum            'C22 H26 Cl N2 O5 P'
_chemical_formula_weight         464.87
_chemical_name_systematic
;
Ethyl
3-(2-chlorophenyl)-5-(diethoxyphosphinoyl)-1-phenyl-4,5-dihydro-1H-pyrazolyl-
5-carboxylate
;
_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
_cell_angle_alpha                82.434(4)
_cell_angle_beta                 84.994(4)
_cell_angle_gamma                68.390(4)
_cell_formula_units_Z            2
_cell_length_a                   10.195(2)
_cell_length_b                   10.986(2)
_cell_length_c                   11.409(3)
_cell_measurement_reflns_used    2061
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.55
_cell_volume                     1176.6(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6011
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0648P)^2^+0.533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                2759
_reflns_number_total             4133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2338.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        1176.7(4)
_cod_database_code               2213222
_cod_database_fobs_code          2213222