Dichlorobis(phthalazine)zinc(II)
Ömer Çelik; Semra İde; Mustafa Kurt; Şenay Yurdakul; Acta Crystallographica Section E 60 (2004) m1134–m1136; doi:10.1107/S1600536804016915

data_2204065
_publ_section_title
;
 Dichlorobis(phthalazine)zinc(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1134
_journal_page_last               m1136
_journal_paper_doi               10.1107/S1600536804016915
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn Cl2 (C8 H6 N2)2]'
_chemical_formula_moiety         'C16 H12 Cl2 N4 Zn'
_chemical_formula_sum            'C16 H12 Cl2 N4 Zn'
_chemical_formula_weight         396.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 101.15(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4990(10)
_cell_length_b                   14.525(2)
_cell_length_c                   15.0490(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.76
_cell_volume                     1608.2(4)
_computing_cell_refinement       'SHELXL97 (Sheldrick, 1997)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1993)'
_computing_data_reduction        'CAD-4 EXPRESS'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3384
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_T_max  0.6879
_exptl_absorpt_correction_T_min  0.5025
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.413
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3258
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0725P)^2^+2.0204P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.10005
_reflns_number_gt                1895
_reflns_number_total             3258
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6380.cif
_cod_data_source_block           I
_cod_original_cell_volume        1608.1(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H12 Cl2 N4 Zn1'
_cod_database_code               2204065
_cod_database_fobs_code          2204065