Protonation products of pentaaminopentane as novel building blocks for hydrogen-bonded networks
Guido J. Reiss; Anja Zimmer; Kaspar Hegetschweiler; Acta Crystallographica Section C 56 (2000) 284–288; doi:10.1107/S0108270199015024

data_2010727
_publ_section_title
;
 Protonation products of pentaaminopentane as novel building blocks for
 hydrogen-bonded networks
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              284
_journal_page_last               288
_journal_paper_doi               10.1107/S0108270199015024
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '(C5 H22 N5 )Cl3 [ZnCl4] ,H2O'
_chemical_formula_moiety         'C5 H22 N5 5+ ,3Cl- ,ZnCl4 2- ,H2O'
_chemical_formula_sum            'C5 H24 Cl7 N5 O Zn'
_chemical_formula_weight         483.81
_chemical_name_systematic
;
1,2R,3,4S,5-pentaammonio-pentane trichloride tetrachlorozinkate -
hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.49(4)
_cell_angle_beta                 91.52(4)
_cell_angle_gamma                96.67(4)
_cell_formula_units_Z            2
_cell_length_a                   7.255(4)
_cell_length_b                   10.893(6)
_cell_length_c                   12.173(6)
_cell_measurement_reflns_used
;
5000 quasi centered reflections which were automatically selected from
the whole data set and used in least squares refinement calculation.
;
_cell_measurement_temperature    293(2)
_cell_volume                     909.4(9)
_computing_cell_refinement       IPDS-Software
_computing_data_collection       'IPDS-Software (Stoe, 1998)'
_computing_data_reduction        IPDS-Software
_computing_molecular_graphics    'Diamond  (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 50
_diffrn_measured_fraction_theta_full .912
_diffrn_measured_fraction_theta_max .912
_diffrn_measurement_device_type  'STOE IPDS difractometer'
_diffrn_measurement_method       phi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0565
_diffrn_reflns_av_sigmaI/netI    .0327
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15919
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         5.16
_diffrn_standards_decay_%        0
_diffrn_standards_number
;
A maximum of 50 reflections (I > 6\s(I)) were selected from each
image and used as
;
_exptl_absorpt_coefficient_mu    2.377
_exptl_absorpt_correction_T_max  .413
_exptl_absorpt_correction_T_min  .232
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
using indexed faces and a gaussian integration method (Stoe & Cie, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometrically
_exptl_crystal_F_000             492
_exptl_crystal_size_max          .87
_exptl_crystal_size_mid          .60
_exptl_crystal_size_min          .45
_refine_diff_density_max         .425
_refine_diff_density_min         -.611
_refine_ls_extinction_coef       .022(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4012
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          .0273
_refine_ls_R_factor_gt           .0266
_refine_ls_shift/su_max          .040
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.4460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0717
_reflns_number_gt                3892
_reflns_number_total             4012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz1372.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.4460P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.4460P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        909.4(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2010727