Acide 4-{6-chloro-3-(4-chlorobenzyl)imidazo[4,5-<i>b</i>]pyridin-2-yl}-3,3-diméthylbutanoïque
Rodier, N.; Céolin, R.; Agafonov, V.; Toscani, S.; Dugué, J.; Nicolaï, E.; Teulon, J.-M.; Acta Crystallographica Section C 49 (1993) 2034–2037; doi:10.1107/S0108270193005001

data_2001265
_publ_section_title
;Acide
 4-{6-chloro-3-(4-chlorobenzyl)imidazo[4,5-<i>b</i>]pyridin-2-yl}-3,3-dim\'ethylbutano\"ique
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2034
_journal_page_last               2037
_journal_paper_doi               10.1107/S0108270193005001
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C19 H19 Cl2 N3 O2'
_chemical_formula_weight         392.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                91.637(8)
_cell_angle_beta                 111.561(7)
_cell_angle_gamma                96.030(9)
_cell_formula_units_Z            4
_cell_length_a                   11.3570(10)
_cell_length_b                   11.7330(10)
_cell_length_c                   15.2050(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      39.83
_cell_measurement_theta_min      23.38
_cell_volume                     1868.9(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\=\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5538
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        41.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.33
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       parall\'el\'epip\`edique
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.35(5)
_refine_diff_density_min         -0.32(5)
_refine_ls_goodness_of_fit_obs   1.79
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     602
_refine_ls_number_reflns         4578
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/{1+[(F-21.2)/163.7]^2^}'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          4578
_reflns_number_total             5538
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            pa1048.cif
_cod_data_source_block           pa1048_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/{1+[(F-21.2)/163.7]^2^}' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/{1+[(F-21.2)/163.7]^2^}'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1869.1(6)
_cod_database_code               2001265