<i>catena</i>-Poly[[[bis(4-bromobenzoato-κ<i>O</i>)zinc]-μ-1,2-bis(4-pyridyl)ethene-κ^2^<i>N</i>:<i>N</i>'] acetonitrile monosolvate]
Li, Ni-Ya; Sun, Deng-Ming; Acta Crystallographica Section E 67 (2011) m1553–; doi:10.1107/S1600536811042188

data_2232162
_publ_section_title
;
 <i>catena</i>-Poly[[[bis(4-bromobenzoato-\k<i>O</i>)zinc]-\m-1,2-bis(4-pyridyl)ethene-\k^2^<i>N</i>:<i>N</i>']
 acetonitrile monosolvate]
;
_journal_coeditor_code           BQ2311
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1553
_journal_paper_doi               10.1107/S1600536811042188
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C7 H4 Br O2)2 (C12 H10 N2)], C2 H3 N'
_chemical_formula_moiety         'C26 H18 Br2 N2 O4 Zn, C2 H3 N'
_chemical_formula_sum            'C28 H21 Br2 N3 O4 Zn'
_chemical_formula_weight         688.67
_chemical_name_systematic
;
<i>catena</i>-Poly[[[bis(4-bromobenzoato-\k<i>O</i>)zinc]-\m-
1,2-bis(4-pyridyl)ethene-\k^2^<i>N</i>:<i>N</i>'] acetonitrile monosolvate]
;
_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                105.25(3)
_cell_angle_beta                 94.63(3)
_cell_angle_gamma                99.87(3)
_cell_formula_units_Z            2
_cell_length_a                   6.2738(13)
_cell_length_b                   11.852(2)
_cell_length_c                   19.496(4)
_cell_measurement_reflns_used    5974
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      3.2130
_cell_volume                     1365.8(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku MercuryCCD area-detector'
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13203
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.864
_exptl_absorpt_correction_T_max  0.6986
_exptl_absorpt_correction_T_min  0.5121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.541
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0378P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                3934
_reflns_number_total             6152
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2311.cif
_cod_data_source_block           I
_cod_database_code               2232162
_cod_database_fobs_code          2232162