Organic Crystal Engineering with Piperazine-2,5-diones. 4. Crystal Packing of Piperazinediones Derived from 2-Amino-7-cyano-4-methoxyindan-2-carboxylic Acid
Jagadish, Bhumasamudram; Carducci, Michael D.; Bosshard, Christian; Günter, Peter; Margolis, Jason I.; Williams, Lawrence J.; Mash, Eugene A.; Crystal Growth & Design 3 (2003) 811–; doi:10.1021/cg0340751

data_4505739
_publ_section_title
;
 Organic Crystal Engineering with Piperazine-2,5-diones. 4. Crystal
 Packing of Piperazinediones Derived from
 2-Amino-7-cyano-4-methoxyindan-2-carboxylic Acid
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              811
_journal_paper_doi               10.1021/cg0340751
_journal_volume                  3
_journal_year                    2003
_chemical_formula_moiety         'C21 H19 N3 O3'
_chemical_formula_structural     'C21 H19 N3 O3'
_chemical_formula_sum            'C21 H19 N3 O3'
_chemical_formula_weight         361.39
_chemical_name_systematic
;
(R,S)-Cyclo-[phenylalanine-(2-amino-7-cyano
-4-methoxyindan-2-carboxylic acid) 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.805(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.042(4)
_cell_length_b                   6.121(2)
_cell_length_c                   13.549(5)
_cell_measurement_reflns_used    4921
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.7525
_cell_volume                     885.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_measurement_specimen_support 'glass fiber'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10522
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0.08
_diffrn_standards_interval_count 1818
_diffrn_standards_number         58
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4020
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0419P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                2877
_reflns_number_total             4020
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cg0340751si20030502_082211.cif
_cod_data_source_block           bj051m
_cod_depositor_comments
;
 Removing the '_symmetry_space_group_number' data item since it had a
 misspelt data item name and contained the Hermann-Mauguin space group
 name instead of the space group number (assuming the correctly spelt
 data item name was '_space_group_IT_number'). No information was lost
 by removing this data item.

 Antanas Vaitkus,
 2017-03-02

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        885.3(6)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4505739