Dichloro[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methane]zinc(II) and di-μ-chloro-bis{chloro[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methane]cadmium(II)}
Cheng, Mei-Ling; Li, Hong-Xi; Zhang Yong; Lang, Jian-Ping; Acta Crystallographica Section C 62 (2006) m74–m77; doi:10.1107/S0108270106001387

data_2014342
_publ_section_title
;Dichloro[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methane]zinc(II) and
 di-\m-chloro-bis{chloro[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methane]cadmium(II)}
;
_journal_coeditor_code           GD1428
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m74
_journal_page_last               m77
_journal_paper_doi               10.1107/S0108270106001387
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C11 H16 N4) Cl2]'
_chemical_formula_moiety         'C11 H16 Cl2 N4 Zn'
_chemical_formula_sum            'C11 H16 Cl2 N4 Zn'
_chemical_formula_weight         340.55
_chemical_name_systematic
;
Dichloro[(3,5-dimethyl-1H-pyrazol-1-yl)methane]zinc(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.446(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.9018(17)
_cell_length_b                   16.7328(17)
_cell_length_c                   12.5546(14)
_cell_measurement_reflns_used    6686
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2872.0(5)
_computing_cell_refinement       'Crystal Clear'
_computing_data_collection       'Crystal Clear (Rigaku, 2001)'
_computing_data_reduction        'Crystal Structure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) and SHELXL97'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15701
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_T_max  0.456
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.634
_refine_ls_extinction_coef       0.0038(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0236
_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^)+(0.038P)^2^+2.2138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                3119
_reflns_number_total             3291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1428.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014342
_cod_database_fobs_code          2014342