Dibromido(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc
Dehghani, Ali; M. Amini, Mostafa; Najafi, Ezzatollah; Tadjarodi, Azadeh; Notash, Behrouz; Acta Crystallographica Section E 68 (2012) m811–; doi:10.1107/S1600536812022738

data_2234944
_publ_section_title
;
 Dibromido(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc
;
_journal_coeditor_code           BT5921
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m811
_journal_paper_doi               10.1107/S1600536812022738
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn Br2 (C14 H12 N2)]'
_chemical_formula_moiety         'C14 H12 Br2 N2 Zn'
_chemical_formula_sum            'C14 H12 Br2 N2 Zn'
_chemical_formula_weight         433.45
_chemical_name_systematic
;
Dibromido(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4113(19)
_cell_length_b                   18.424(4)
_cell_length_c                   9.3362(19)
_cell_measurement_reflns_used    4014
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.21
_cell_volume                     1494.6(6)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11850
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.976
_exptl_absorpt_correction_T_max  0.3834
_exptl_absorpt_correction_T_min  0.2744
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[shape of crystal determined optically
(X-RED32; Stoe & Cie, (2005)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.666
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                2304
_reflns_number_total             4014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5921.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234944
_cod_database_fobs_code          2234944