Synthesis and structural characterization of adaptable shape-persistent building blocks
Degenhardt III, Charles; Shortell, David Brian; Adams, Richard D.; Shimizu, Ken D.; Chemical Communications  (2000) 929–; doi:10.1039/b002085k

data_7110928
_publ_section_title
;
 Synthesis and structural characterization of adaptable shape-persistent
 building blocks
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              929
_journal_paper_doi               10.1039/b002085k
_journal_year                    2000
_chemical_formula_sum            'C30 H24 N2 O12'
_chemical_formula_weight         578.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1999-11-08
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                98.41(2)
_cell_angle_beta                 95.26(2)
_cell_angle_gamma                109.72(2)
_cell_formula_units_Z            1
_cell_length_a                   8.403(2)
_cell_length_b                   11.995(3)
_cell_length_c                   7.787(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      5.5
_cell_measurement_theta_min      2.6
_cell_volume                     722.5(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.11967
_diffrn_orient_matrix_UB_12      -0.01697
_diffrn_orient_matrix_UB_13      -0.05675
_diffrn_orient_matrix_UB_21      0.04558
_diffrn_orient_matrix_UB_22      0.04543
_diffrn_orient_matrix_UB_23      -0.09353
_diffrn_orient_matrix_UB_31      -0.00043
_diffrn_orient_matrix_UB_32      -0.07618
_diffrn_orient_matrix_UB_33      -0.07285
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02347
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2033
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        -0.06
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            --------------------
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ----------
_exptl_crystal_F_000             300.00
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.447
_refine_ls_goodness_of_fit_ref   3.447
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.1047
_refine_ls_shift/esd_max         0.0210
_refine_ls_shift/esd_mean        0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00250|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1764
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                1444
_reflns_number_total             1876
_reflns_threshold_expression     I>5.00\s(I)
_cod_data_source_file            b002085ksup1.cif
_cod_data_source_block           afc6s.xtl_master_file
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00250|Fo|^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^(Fo) + 0.00250|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        722.5(4)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C30 H24 N2 O12 '
_cod_database_code               7110928