Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II) bis(4-bromobenzoate) 6.5-hydrate
Ye, Su-Fang; Zhang, Bi-Song; Acta Crystallographica Section E 66 (2010) m474–; doi:10.1107/S1600536810010561

data_2225583
_publ_section_title
;
 Tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
 bis(4-bromobenzoate) 6.5-hydrate
;
_journal_coeditor_code           HY2291
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m474
_journal_paper_doi               10.1107/S1600536810010561
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C12 H8 N2)3] (C7 H4 Br O2)2, 6.5H2 O'
_chemical_formula_moiety
'C36 H24 N6 Zn 2+, 2(C7 H4 Br O2 -), 6.5(H2 O)'
_chemical_formula_sum            'C50 H45 Br2 N6 O10.5 Zn'
_chemical_formula_weight         1123.11
_chemical_name_systematic
;
Tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II) bis(4-bromobenzoate)
6.5-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                108.68(3)
_cell_angle_beta                 107.13(3)
_cell_angle_gamma                105.11(3)
_cell_formula_units_Z            2
_cell_length_a                   13.098(3)
_cell_length_b                   14.240(3)
_cell_length_c                   16.281(3)
_cell_measurement_reflns_used    13525
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.06
_cell_volume                     2528.9(15)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19484
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1142
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.185
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.948
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8780
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0650
_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^)+(0.1215P)^2^+3.2158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.2500
_reflns_number_gt                5375
_reflns_number_total             8780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2291.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2225583
_cod_database_fobs_code          2225583