A Cyclic Hexa-Pseudopeptide Constructed from <i>N</i>,<i>N</i>'-Ethylene-Bridged (<i>S</i>)-Phenylalanyl-(<i>S</i>)-Phenylalanine and Glycine
Miyake, H.; Yamashita, T.; Hirotsu, K.; Kojima, Y.; Acta Crystallographica Section C 52 (1996) 681–684; doi:10.1107/S0108270195011905

data_2004568
_publ_section_title
;
 A Cyclic Hexa-Pseudopeptide Constructed from
 <i>N</i>,<i>N</i>'-Ethylene-Bridged
 (<i>S</i>)-Phenylalanyl-(<i>S</i>)-Phenylalanine and Glycine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              681
_journal_page_last               684
_journal_paper_doi               10.1107/S0108270195011905
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C44 H46 N6 O6, 2H2 O'
_chemical_formula_moiety         'C44 H46 N6 O6 2(H2O)'
_chemical_formula_sum            'C44 H50 N6 O8'
_chemical_formula_weight         790.91
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 98.32(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.055(3)
_cell_length_b                   19.118(5)
_cell_length_c                   15.568(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      29.68
_cell_volume                     2077.7(13)
_computing_cell_refinement
'MSC/AFC Data Collection and Refinement Software'
_computing_data_collection
;
MSC/AFC Data Collection and Refinement Software
(Rigaku Corporation, 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1992)'
_computing_publication_material  'TEXSAN FINISH'
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_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4273
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.43
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colorless
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_exptl_crystal_density_meas      1.26
_exptl_crystal_description       prismatic
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.03F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          3205
_reflns_number_total             3797
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            as1202.cif
_cod_data_source_block           as1202
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.03F^2^]' 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) +
0.03F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2077.0(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004568