Structural characterization of two benzene-1,2-diamine complexes of zinc chloride: a molecular compound and a co-crystal salt
Zick, Patricia L.; Geiger, David K.; Acta Crystallographica Section E 72 (2016) 1037–1042; doi:10.1107/S2056989016010033

data_2241741
_publ_section_title
;
 Structural characterization of two benzene-1,2-diamine complexes of zinc
 chloride: a molecular compound and a co-crystal salt
;
_journal_coeditor_code           LH5817
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1037
_journal_page_last               1042
_journal_paper_doi               10.1107/S2056989016010033
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn Cl2 (C6 H8 N2)]'
_chemical_formula_moiety         'C6 H8 Cl2 N2 Zn'
_chemical_formula_sum            'C6 H8 Cl2 N2 Zn'
_chemical_formula_weight         244.41
_chemical_name_common            C6H8N2ZnCl2
_chemical_name_systematic
;
(Benzene-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')dichloroidozinc
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4039(9)
_cell_length_b                   7.5206(7)
_cell_length_c                   14.1667(15)
_cell_measurement_reflns_used    6300
_cell_measurement_temperature    300.(2)
_cell_measurement_theta_max      29.1629
_cell_measurement_theta_min      2.8142
_cell_volume                     895.37(16)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      300.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9435
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    3.274
_exptl_absorpt_correction_T_max  0.56
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+0.2253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                1026
_reflns_number_total             1129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5817sup1.cif
_cod_data_source_block           Ia
_cod_database_code               2241741
_shelx_hkl_checksum              77071
_shelx_res_checksum              70082
_cod_database_fobs_code 2241741