Solid-state Raman spectra of non-centrosymmetric crystals  theoretical vs. experimental study towards an application in THz-regime
Ivanova, Bojidarka; Journal of Molecular Structure 1016 (2012) 47–; doi:10.1016/j.molstruc.2012.02.040

data_1513075
_publ_author_name                'Ivanova, Bojidarka'
_publ_section_title
;
 Solid-state Raman spectra of non-centrosymmetric crystals &#x0096;
 theoretical vs. experimental study towards an application in THz-regime
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              47
_journal_paper_doi               10.1016/j.molstruc.2012.02.040
_journal_volume                  1016
_journal_year                    2012
_chemical_formula_sum            'C14 H23 N4 O6'
_chemical_formula_weight         343.36
_chemical_melting_point          529.45
_chemical_name_common            'tyramine monohydrate'
_space_group_IT_number           29
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.466(6)
_cell_length_b                   18.241(11)
_cell_length_c                   8.265(4)
_cell_measurement_temperature    200(2)
_cell_volume                     1577.9(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker GIS'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7057
_diffrn_reflns_theta_full        21.83
_diffrn_reflns_theta_max         21.83
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9732
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1855
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          4.410
_refine_ls_shift/su_mean         0.597
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1121P)^2^+0.8807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                1330
_reflns_number_total             1855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Struct-99-b.cif
_cod_data_source_block           bi99
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '256.3oC' was changed to '529.45' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1578.0(16)
_cod_database_code               1513075