Synthesis and Crystal Structure of Penthylenediammonium pentabromobismutate(III) [NH3(CH2)5NH3]BiBr5
OULED MOHAMED SGHAIER, Mohsen; ABDELHEDI, Mohamed; CHAABOUNI, Slaheddine; X-ray Structure Analysis Online 28 (2012) 1–; doi:10.2116/xraystruct.28.1

data_1551701
_publ_section_title
;
 Synthesis and Crystal Structure of Penthylenediammonium
 pentabromobismutate(III) [NH3(CH2)5NH3]BiBr5
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              1
_journal_paper_doi               10.2116/xraystruct.28.1
_journal_volume                  28
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C5 H16 Bi1 Br5 N2'
_chemical_formula_sum            'C5 H16 Bi Br5 N2'
_chemical_formula_weight         712.70
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9580(4)
_cell_length_b                   14.0110(16)
_cell_length_c                   14.0960(14)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    298
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1571.7(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.213
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11917
_diffrn_reflns_theta_full        29.397
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         3.236
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.899
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yello
_exptl_crystal_density_diffrn    3.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.60
_refine_diff_density_min         -1.59
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_coef       34(7)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.1721
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         890
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.0570350
_refine_ls_shift/su_mean         1.3833224
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 128. -214. 129. -50.1 10.2 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0547
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0547
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                890
_reflns_number_total             4401
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.15
_oxford_diffrn_Wilson_scale      52.89
_oxford_refine_ls_r_factor_ref   0.0492
_oxford_refine_ls_scale          0.1543(9)
_oxford_reflns_number_all        890
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            28_1_1.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/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 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C5 H16 Bi1 Br5 N2'
_cod_database_code               1551701