Trichotomine Dimethyl Ester
Iijima, K.; Irikawa, H.; Acta Crystallographica Section C 52 (1996) 1003–1006; doi:10.1107/S0108270195015344

data_2004813
_publ_section_title
;
 Trichotomine Dimethyl Ester
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1003
_journal_page_last               1006
_journal_paper_doi               10.1107/S0108270195015344
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C32 H24 N4 O6, 2C4 H10 O1'
_chemical_formula_moiety         '(C32H24N4O6) + (C4H10O)2'
_chemical_formula_sum            'C40 H44 N4 O8'
_chemical_formula_weight         708.00
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.740(2)
_cell_length_b                   35.173(5)
_cell_length_c                   10.057(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    296
_cell_measurement_theta_max      30
_cell_measurement_theta_min      28
_cell_volume                     3799.1(12)
_computing_cell_refinement       Crystan-GM
_computing_data_collection       Crystan-GM
_computing_data_reduction        Crystan-GM
_computing_molecular_graphics    Crystan-GM
_computing_publication_material  Crystan-GM
_computing_structure_refinement  Crystan-GM
_computing_structure_solution    Crystan-GM
_diffrn_measurement_device       'Mac Science MXC3'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3643
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.67
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue-black
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_meas      1.22
_exptl_crystal_density_method    'flotation in aqueous KI'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     469
_refine_ls_number_reflns         3125
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         0.040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = exp[15sin^2^(\q)/\l^2^]/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0514
_reflns_number_observed          3125
_reflns_number_total             3611
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ta1063.cif
_cod_data_source_block           tricho
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
exp[15sin^2^(\q)/\l^2^]/\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 = exp[15sin^2^(\q)/\l^2^]/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3799.0(9)
_cod_database_code               2004813