Crystal structure of piperazinium tetrachlorozincate monohydrate, (C~4~H~12~N~2~)[ZnCl~4~] · H~2~O
R. Kefi; C. Ben Nasr; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 241–242; doi:

data_8101761
_publ_section_title
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Crystal structure of piperazinium tetrachlorozincate monohydrate, 
(C~4~H~12~N~2~)[ZnCl~4~] &#x00B7; H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              241
_journal_page_last               242
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C~4~H~12~N~2~Zn~Cl~4 &#x00B7; H~2~O'
_chemical_formula_sum            'C4 H14 Cl4 N2 O Zn'
_chemical_formula_weight         313.36
_chemical_name_systematic
;
piperazinium tetrachlorozincate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 92.920(10)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   6.5459(10)
_cell_length_b                   12.705(5)
_cell_length_c                   13.949(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      10
_cell_measurement_theta_min      8
_cell_volume                     1158.6(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan 1.06 (MSC, 1997-1999)'
_computing_publication_material  'teXsan 1.06 (MSC, 1997-1999)'
_computing_structure_refinement  'teXsan 1.06 (MSC, 1997-1999)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'Enraf-Nonius MACH3'
_diffrn_measurement_method       omega/2theta
_diffrn_orient_matrix_UB_11      0.14764
_diffrn_orient_matrix_UB_12      0.01648
_diffrn_orient_matrix_UB_13      0.01478
_diffrn_orient_matrix_UB_21      -0.02536
_diffrn_orient_matrix_UB_22      0.00199
_diffrn_orient_matrix_UB_23      0.07007
_diffrn_orient_matrix_UB_31      0.03097
_diffrn_orient_matrix_UB_32      -0.07694
_diffrn_orient_matrix_UB_33      0.00497
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.03424
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4444
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        1.67
_diffrn_standards_interval_count 400
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelipedic
_exptl_crystal_F_000             632.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.62
_refine_diff_density_min         -1.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.587
_refine_ls_goodness_of_fit_ref   3.590
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.2100
_refine_ls_shift/su_mean         0.0175
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0390
_refine_ls_wR_factor_ref         0.0390
_reflns_number_gt                3118
_reflns_number_total             4302
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            1267-1507.cff
_cod_data_source_block           '_0CHERIF'
_cod_depositor_comments
;
 Changing the values of the '_atom_site_label' and related data items
 (e. g. '_atom_site_aniso_label') to match each other in order to relate
 data from different loops.

 Antanas Vaitkus,
 2017-03-03

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_atom_site_label_a' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
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_cod_original_cell_volume        1158.6(4)
_cod_original_sg_symbol_H-M      P121/c1
_cod_database_code               8101761