Aqua(4-bromobenzoato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II) 4-bromobenzoate 1.5-hydrate
Zhang, Bi-Song; Ye, Su-Fang; Li, Yun-Xia; Xu, Wei; Acta Crystallographica Section E 66 (2010) m1357–m1358; doi:10.1107/S160053681003864X

data_2227638
_publ_section_title
;
 Aqua(4-bromobenzoato-\k<i>O</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
 4-bromobenzoate 1.5-hydrate
;
_journal_coeditor_code           HY2357
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1357
_journal_page_last               m1358
_journal_paper_doi               10.1107/S160053681003864X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Zn (C7 H4 Br O2) (C12 H8 N2)2 (H2 O)] (C7 H4 Br O2), 1.5H2 O'
_chemical_formula_moiety
'C31 H22 Br N4 O3 Zn +, C7 H4 Br O2 -, 1.5(H2 O)'
_chemical_formula_sum            'C38 H29 Br2 N4 O6.5 Zn'
_chemical_formula_weight         870.84
_chemical_name_systematic
;
Aqua(4-bromobenzoato-\k<i>O</i>)bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')zinc(II) 4-bromobenzoate 1.5-hydrate
;
_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                111.96(3)
_cell_angle_beta                 99.26(3)
_cell_angle_gamma                102.25(3)
_cell_formula_units_Z            2
_cell_length_a                   10.170(2)
_cell_length_b                   13.527(3)
_cell_length_c                   15.908(3)
_cell_measurement_reflns_used    9256
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.08
_cell_volume                     1912.5(10)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14823
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    2.782
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.748
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6627
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0834
_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^)+(0.1855P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2348
_refine_ls_wR_factor_ref         0.3071
_reflns_number_gt                3645
_reflns_number_total             6627
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2357.cif
_cod_data_source_block           I
_cod_database_code               2227638
_cod_database_fobs_code          2227638