Z-AzPro-AzPro-OBzl
Didierjean, C.; Aubry, A.; Zouikri, M.; Boussard, G.; Marraud, M.; Acta Crystallographica Section C 51 (1995) 688–690; doi:10.1107/S0108270194012436

data_2003382
_publ_section_title
;
 Z-AzPro-AzPro-OBzl
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              688
_journal_page_last               690
_journal_paper_doi               10.1107/S0108270194012436
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C23 H26 N4 O5'
_chemical_formula_sum            'C23 H26 N4 O5'
_chemical_formula_weight         438.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 115.27(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.386(1)
_cell_length_b                   27.912(3)
_cell_length_c                   9.463(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     2241.9(6)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4602
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.68
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.37
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4239
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.21
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 0.0316/[\s^2^(F) + 0.00013F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          4239
_reflns_number_total             4509
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1107.cif
_cod_data_source_block           na1107a
_cod_depositor_comments
;
 Changing the space group from 'P 2c' to 'P 2yb' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-04

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 0.0316/[\s^2^(F) +
0.00013F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 0.0316/[\s^2^(F) + 0.00013F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2242
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003382