Chlorido(pyridine-2-carboximidamide-κ^2^<i>N</i>^1^,<i>N</i>^2^)zinc(II) chloride dihydrate
Dong, Guang-Hua; Xue, Rui-De; Li, Jing; Acta Crystallographica Section E 66 (2010) m1557–; doi:10.1107/S1600536810045848

data_2228479
_publ_section_title
;
 Chlorido(pyridine-2-carboximidamide-\k^2^<i>N</i>^1^,<i>N</i>^2^)zinc(II)
 chloride dihydrate
;
_journal_coeditor_code           NG5060
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1557
_journal_paper_doi               10.1107/S1600536810045848
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn Cl (C6 H7 N3)2] Cl, 2H2 O'
_chemical_formula_moiety         'C12 H16 Cl1 N6 O1 Zn +, Cl -, 2H2 O'
_chemical_formula_sum            'C12 H18 Cl2 N6 O2 Zn'
_chemical_formula_weight         414.59
_chemical_name_systematic
;
Chlorido(pyridine-2-carboximidamide-\k^2^<i>N</i>^1^,<i>N</i>^2^)zinc(II)
chloride dihydrate
;
_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                92.225(3)
_cell_angle_beta                 96.138(3)
_cell_angle_gamma                104.302(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1658(14)
_cell_length_b                   9.7120(18)
_cell_length_c                   13.233(3)
_cell_measurement_reflns_used    1653
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.093
_cell_measurement_theta_min      2.580
_cell_volume                     885.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3618
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        3.32
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_T_max  0.7267
_exptl_absorpt_correction_T_min  0.6287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0652P)^2^+0.0845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                2575
_reflns_number_total             3026
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5060.cif
_cod_data_source_block           I
_cod_original_cell_volume        885.3(3)
_cod_database_code               2228479
_cod_database_fobs_code          2228479