A Thyrotropin-Releasing Hormone Analogue: pGlu-Phe-<small>D</small>-Pro-Ψ[CN~4~]-NMe at 293 and 107K
Howell, P. L.; Pangborn, W. A.; Marshall, G. R.; Zabrocki, J.; Smith, G. D.; Acta Crystallographica Section C 51 (1995) 2575–2579; doi:10.1107/S0108270194014952

data_2004206
_publ_section_title
;
 A Thyrotropin-Releasing Hormone Analogue:
 pGlu-Phe-<small>D</small>-Pro-\Y[CN~4~]-NMe at 293 and 107K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2575
_journal_page_last               2579
_journal_paper_doi               10.1107/S0108270194014952
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C20 H25 N7 O3'
_chemical_formula_sum            'C20 H25 N7 O3'
_chemical_formula_weight         411.47
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 118.44(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.397(1)
_cell_length_b                   6.171(1)
_cell_length_c                   13.331(1)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    107
_cell_measurement_theta_max      14.045
_cell_measurement_theta_min      9.96
_cell_volume                     969.1(2)
_diffrn_measurement_device       'Syntex P3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3042
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.0926
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.828
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     370
_refine_ls_number_reflns         2440
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.05
_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         0.032
_reflns_number_observed          2440
_reflns_number_total             2440
_reflns_observed_criterion       all
_cod_data_source_file            bk1090.cif
_cod_data_source_block           107K
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-03-29

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        969.1(3)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004206