Hemiasterlin Methyl Ester
Coleman, J. E.; Patrick, B. O.; Andersen, R. J.; Rettig, S. J.; Acta Crystallographica Section C 52 (1996) 1525–1527; doi:10.1107/S0108270195016556

data_2004979
_publ_section_title
;
 Hemiasterlin Methyl Ester
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1525
_journal_page_last               1527
_journal_paper_doi               10.1107/S0108270195016556
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C31 H48 N4 O4 '
_chemical_formula_sum            'C31 H48 N4 O4'
_chemical_formula_weight         540.74
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2102(8)
_cell_length_b                   31.464(2)
_cell_length_c                   8.368(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      44.1
_cell_measurement_theta_min      25.5
_cell_volume                     3214.8(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3752
_diffrn_reflns_theta_max         77.5
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        1.36
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type
'azimuthal scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   'azimuthal scans'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    none
_exptl_crystal_description       rod
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.10
_refine_ls_extinction_coef       0.281E-5(15)
_refine_ls_extinction_method
'Zachariasen (1967) type II, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.207
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     370
_refine_ls_number_reflns         2125
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0391
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0375
_reflns_number_observed          2125
_reflns_number_total             3752
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            fg1120.cif
_cod_data_source_block           hemiast
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3214.7(9)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C31 H48 N4 O4 '
_cod_database_code               2004979