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_4512107
_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_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.179(2)
_cell_length_b                   4.9461(10)
_cell_length_c                   17.042(3)
_cell_measurement_temperature    120.0(2)
_cell_volume                     858.0(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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120.0(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       CCD
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9044
_diffrn_reflns_theta_full        29.55
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         4.58
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  1.0943
_exptl_absorpt_correction_T_min  0.8932
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CRYSALIS v.171.33.42'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_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         0.707
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2172
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+1.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                2037
_reflns_number_total             2172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501044n_si_001.cif
_cod_data_source_block           LAS_F_120K
_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.
;
_cod_database_code               4512107
_shelxl_version_number           2013-2