4-(3-Ammoniopropyl)morpholin-4-ium tetrachloridozincate(II)
El Glaoui, Meher; Jeanneau, Erwann; Rzaigui, Mohamed; Ben Nasr, Cherif; Acta Crystallographica Section E 65 (2009) m282–; doi:10.1107/S1600536809004346

data_2221143
_publ_section_title
;
 4-(3-Ammoniopropyl)morpholin-4-ium tetrachloridozincate(II)
;
_journal_coeditor_code           LX2089
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m282
_journal_paper_doi               10.1107/S1600536809004346
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C7 H18 N2 O) [Zn Cl4]'
_chemical_formula_moiety         'C7 H18 N2 O 2+, Cl4 Zn 2-'
_chemical_formula_sum            'C7 H18 Cl4 N2 O Zn'
_chemical_formula_weight         353.42
_chemical_name_systematic
;
4-(3-Ammoniopropyl)morpholin-4-ium tetrachloridozincate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 100.759(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2765(2)
_cell_length_b                   14.3552(4)
_cell_length_c                   15.4858(6)
_cell_measurement_reflns_used    7336
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.1839
_cell_measurement_theta_min      2.8195
_cell_volume                     1370.75(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_data_collection
'Xcalibur User Manual (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 15.9897
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device       'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13120
_diffrn_reflns_theta_full        26.652
_diffrn_reflns_theta_max         29.288
_diffrn_reflns_theta_min         2.838
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       64(4)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0392
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.001071
_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:
 8.69 -6.08 5.75
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0236
_refine_ls_wR_factor_gt          0.0207
_refine_ls_wR_factor_ref         0.0203
_reflns_number_gt                2815
_reflns_number_total             3304
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2089.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C7 H18 Cl4 N2 O1 Zn1'
_cod_database_code               2221143
_cod_database_fobs_code          2221143