Design of Pyroelectric Mixed Crystals Having a Varying Degree of Polarity: Thel-Asparagine·H2O/l-Aspartic Acid System
Belitzky, A.; Weissbuch, I.; Posner-Diskin, Y.; Lahav, M.; Lubomirsky, I.; Crystal Growth & Design 15 (2015) 2445–; doi:10.1021/acs.cgd.5b00230

data_4513090
_publ_section_title
;
 Design of Pyroelectric Mixed Crystals Having a Varying Degree of
 Polarity: Thel-Asparagine&#x00B7;H2O/l-Aspartic Acid System
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2445
_journal_paper_doi               10.1021/acs.cgd.5b00230
_journal_volume                  15
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C4 H7.86 N1.86 O3.14, C4 H7.77 N1.77 O3.23, 2(H2 O)'
_chemical_formula_sum            'C8 H19.63 N3.63 O8.37'
_chemical_formula_weight         300.63
_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                 90.215(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.5675(12)
_cell_length_b                   11.699(2)
_cell_length_c                   9.779(2)
_cell_measurement_reflns_used    52875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.51
_cell_measurement_theta_min      1.74
_cell_volume                     636.9(2)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'Collect package Bruker'
_computing_data_reduction        'APEX 2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52735
_diffrn_reflns_theta_full        40.54
_diffrn_reflns_theta_max         40.54
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.9591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX2'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         8115
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.0683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                7644
_reflns_number_total             8115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00230_si_001.cif
_cod_data_source_block           solc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_Hall     P2yb
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4513090