Crystal and molecular structure of ca030610
Michael Waibel; Nicolai Cramer; Chem.Commun. 47 (2011) 346–; doi:10.1039/c0cc01950j

data_7105756
_publ_contact_author_email       nicolai.cramer@org.chem.ethz.ch'
_publ_contact_author_name        'Nicolai Cramer'
_publ_section_title
;
 Crystal and molecular structure of ca030610
;
_journal_coden_Cambridge         182
_journal_name_full               Chem.Commun.
_journal_page_first              346
_journal_paper_doi               10.1039/c0cc01950j
_journal_volume                  47
_journal_year                    2011
_chemical_compound_source        'LOC ETH Zurich'
_chemical_formula_moiety         'C25 H27 N3 O5 '
_chemical_formula_sum            'C25 H27 N3 O5'
_chemical_formula_weight         449.507
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                68.816(3)
_cell_angle_beta                 77.480(4)
_cell_angle_gamma                72.174(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9939(5)
_cell_length_b                   11.9064(9)
_cell_length_c                   13.8485(12)
_cell_measurement_reflns_used    24651
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.910
_cell_volume                     1161.61(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.12382
_diffrn_orient_matrix_UB_12      0.04133
_diffrn_orient_matrix_UB_13      0.02188
_diffrn_orient_matrix_UB_21      0.05352
_diffrn_orient_matrix_UB_22      0.07007
_diffrn_orient_matrix_UB_23      0.02968
_diffrn_orient_matrix_UB_31      -0.00299
_diffrn_orient_matrix_UB_32      0.00241
_diffrn_orient_matrix_UB_33      -0.07791
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6601
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             476.0
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .024
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1708
_reflns_number_gt                3001
_reflns_number_total             4009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC01950J.TXT
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1161.6(2)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C25 H27 N3 O5 '
_cod_database_code               7105756