Experimental dynamic electron densities of multipole models at different temperatures
Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander; Acta Crystallographica Section A 68 (2012) 568–581; doi:10.1107/S0108767312029005

data_2310002
_publ_section_title
;
 Experimental dynamic electron densities of multipole models at different
 temperatures
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              568
_journal_page_last               581
_journal_paper_doi               10.1107/S0108767312029005
_journal_volume                  68
_journal_year                    2012
_chemical_formula_analytical     'C2 H5 N1 O2'
_chemical_formula_moiety         'C2 H5 N1 O2'
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.1
_chemical_name_common            \a-Glycine
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '06-Feb-02 T10:26:43-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 111.990(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.087(2)
_cell_length_b                   11.773(3)
_cell_length_c                   5.460(2)
_cell_volume                     303.21(18)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      23
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.146
_exptl_crystal_F_000             160
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.132
_refine_diff_density_rms         0.039
_refine_ls_extinction_expression
;
        Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Lorentzian anisotropic'
_refine_ls_goodness_of_fit_ref   1.177
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.014
_refine_ls_R_factor_gt           0.012
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3603
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_reflns_threshold_expression     'F > 3\s F'
_cod_data_source_file            kx5007.cif
_cod_data_source_block           glycine
_cod_original_cell_volume        303.16(18)
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C2 H5 N1 O2'
_cod_database_code               2310002