Chloro(<i>N</i>,<i>N</i>',<i>N</i>''-trimethyl-1,5,9-triazacyclododecane-κ^3^<i>N</i>)zinc(II) Hexafluorophosphate
Alcock, Nathaniel W.; Clase, Howard J.; Siltchenko, Svetlana; Rybak-Akimova, Elena; Busch, Daryle H.; Acta Crystallographica Section C 54 (1998) 338–340; doi:10.1107/S0108270197015187

data_2007114
_publ_section_title
;Chloro(<i>N</i>,<i>N</i>',<i>N</i>''-trimethyl-1,5,9-triazacyclododecane-\k^3^<i>N</i>)zinc(II)
 Hexafluorophosphate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              338
_journal_page_last               340
_journal_paper_doi               10.1107/S0108270197015187
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Zn Cl (C12 H27 N3)] P F6'
_chemical_formula_moiety         'C12 H27 Cl N3 Zn , F6 P1'
_chemical_formula_sum            'C12 H27 Cl F6 N3 P Zn'
_chemical_formula_weight         459.16
_chemical_name_systematic
;
Chloro[N,N',N''-trimethyl-1,5,9-triazacyclododecane] Zinc(II)
Hexafluorophosphate.
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.896(2)
_cell_length_b                   11.1691(5)
_cell_length_c                   10.3650(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1840.2(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1995)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10628
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         '28.55\% (97% complete to \q = 26\%)'
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.539
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   'multi-scan (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.25
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.580(6)
_refine_ls_extinction_coef       0.0092(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4186
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(Fo^2^)+(0.0253P)^2^] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_ref         0.0427
_reflns_number_gt                3964
_reflns_number_total             4186
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mu1373.cif
_cod_data_source_block           svet2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

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 'Orthorhombic' changed to
'orthorhombic' 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_cell_volume        1840.3(2)
_cod_database_code               2007114
_cod_database_fobs_code          2007114