3-Méthoxycarbonyl-5-éthoxycarbonyl-1-(2,2,2-trichloro-1-éthoxycarbonylaminoéthyl)pyrazole, C~13~H~16~Cl~3~N~3~O~6~
Rodier, N.; Belaissaoui, A.; Morpain, C.; Laude, B.; Acta Crystallographica Section C 50 (1994) 1762–1764; doi:10.1107/S0108270194001526

data_2010224
_publ_section_title
;3-M\'ethoxycarbonyl-5-\'ethoxycarbonyl-1-(2,2,2-trichloro-1-\'ethoxycarbonylamino\'ethyl)pyrazole,
 C~13~H~16~Cl~3~N~3~O~6~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1762
_journal_page_last               1764
_journal_paper_doi               10.1107/S0108270194001526
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C13 H16 Cl3 N3 O6'
_chemical_formula_sum            'C13 H16 Cl3 N3 O6'
_chemical_formula_weight         416.65
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 103.78(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   19.573(6)
_cell_length_b                   7.333(2)
_cell_length_c                   27.310(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273
_cell_measurement_theta_max      12.12
_cell_measurement_theta_min      8.21
_cell_volume                     3807.0(18)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            2386
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        -4.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blanche
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       'tronc de pyramide'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.31(5)
_refine_diff_density_min         -0.19(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.353
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     265
_refine_ls_number_reflns         1498
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          1498
_reflns_number_total             2386
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            pa1092.cif
_cod_data_source_block           pa1092_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3807(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010224