{Bis[2-(3,5-dimethylpyrazol-1-yl)ethyl]amine-κ^2^<i>N</i>,<i>N</i>'}dichloridozinc(II) methanol solvate
Lee, Rae Eun; Park, Yeon Do; Jeong, Jong Hwa; Acta Crystallographica Section E 63 (2007) m2679–m2679; doi:10.1107/S1600536807048179

data_2216099
_publ_section_title
;{Bis[2-(3,5-dimethylpyrazol-1-yl)ethyl]amine-\k^2^<i>N</i>,<i>N</i>'}dichloridozinc(II)
 methanol solvate
;
_journal_coeditor_code           RK2043
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2679
_journal_page_last               m2679
_journal_paper_doi               10.1107/S1600536807048179
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn Cl2 (C14 H23 N5)], C H4 O'
_chemical_formula_moiety         'C14 H23 Cl2 N5 Zn, C H4 O'
_chemical_formula_sum            'C15 H27 Cl2 N5 O Zn'
_chemical_formula_weight         429.71
_chemical_name_systematic
;
{Bis[2-(3,5-dimethylpyrazol-1-yl)ethyl]amine-
\k^2^<i>N</i>,<i>N</i>'}dichloridozinc(II) methanol solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.362(4)
_cell_angle_beta                 72.448(5)
_cell_angle_gamma                65.563(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3550(6)
_cell_length_b                   9.3562(4)
_cell_length_c                   13.3177(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.24
_cell_measurement_theta_min      10.62
_cell_volume                     1011.77(10)
_computing_cell_refinement       '<i>CAD4 software</i> (Enraf--Nonius, 1989'
_computing_data_collection       '<i>CAD4 software</i> (Enraf--Nonius, 1989)'
_computing_data_reduction        '<i>XCAD</i> (McArdle, 1999)'
_computing_molecular_graphics    '<i>ORTEX</i> (McArdle, 1995)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 1997)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 1997)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Scintillation counter'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Fine--focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0083
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4135
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.594
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(ABSCALC; McArdle & Daly, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.1929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                3209
_reflns_number_total             3753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2043.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2216099
_cod_database_fobs_code          2216099