Dichlorido[2-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)ethanamine-κ<i>N</i>]zinc(II)
Guzei, Ilia A.; Spencer, Lara C.; Segapelo, Tebogo V.; Darkwa, James; Acta Crystallographica Section E 67 (2011) m1627–m1628; doi:10.1107/S1600536811044217

data_2232537
_publ_section_title
;
 Dichlorido[2-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)ethanamine-\k<i>N</i>]zinc(II)
;
_journal_coeditor_code           ZQ2129
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1627
_journal_page_last               m1628
_journal_paper_doi               10.1107/S1600536811044217
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn Cl2 (C7 H13 N3)]'
_chemical_formula_moiety         'C7 H13 Cl2 N3 Zn'
_chemical_formula_sum            'C7 H13 Cl2 N3 Zn'
_chemical_formula_weight         275.47
_chemical_name_systematic
;
Dichlorido[2-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)ethanamine-
\k<i>N</i>]zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.060(3)
_cell_length_b                   8.894(2)
_cell_length_c                   14.260(4)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.5373
_cell_measurement_theta_min      4.9287
_cell_volume                     1138.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010) and modiCIFer
(Guzei, 2007)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008), FCF_filter (Guzei, 2007) and INSerter
(Guzei, 2007)
;
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '0.50\% \w and 0.5 \% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0096
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16711
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         5.46
_exptl_absorpt_coefficient_mu    7.004
_exptl_absorpt_correction_T_max  0.3209
_exptl_absorpt_correction_T_min  0.1340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.6489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                2053
_reflns_number_total             2123
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2129.cif
_cod_data_source_block           I
_cod_original_cell_volume        1138.1(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232537
_cod_database_fobs_code          2232537