Polymorphism and Polytypism of α-LiNH4SO4Crystals. Monte Carlo Modeling Based on X-ray Diffuse Scattering
Komornicka, Dorota; Wołcyrz, Marek; Pietraszko, Adam; Crystal Growth & Design 14 (2014) 5784–; doi:10.1021/cg501044n

data_4512110
_publ_section_title
;
 Polymorphism and Polytypism of \a-LiNH4SO4Crystals. Monte Carlo Modeling
 Based on X-ray Diffuse Scattering
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5784
_journal_paper_doi               10.1021/cg501044n
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'H4 Li N O4 S'
_chemical_formula_weight         121.04
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.193(2)
_cell_length_b                   4.9967(10)
_cell_length_c                   17.127(3)
_cell_measurement_temperature    300.0(5)
_cell_volume                     872.3(3)
_computing_cell_refinement       'CRYSALIS v.171.33.42'
_computing_data_collection       'CRYSALIS v.171.33.42'
_computing_data_reduction        'CRYSALIS v.171.33.42'
_computing_molecular_graphics    'DIAMOND 3.2'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      300.0(5)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9396
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.584
_diffrn_reflns_theta_min         4.172
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.0908
_exptl_absorpt_correction_T_min  0.8934
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CRYSALIS v.171.33.42'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_description       UNSHAPED
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 866 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.12(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2212
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+1.0000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.847
_reflns_number_gt                2031
_reflns_number_total             2212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg501044n_si_001.cif
_cod_data_source_block           LAS_AF_300K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'NUMERICAL' changed to
'numerical' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4512107--4512110.cif.
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_cod_database_code               4512110
_shelxl_version_number           2013-2
_cod_duplicate_entry 4512108