Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II) chloride 2-phenyl-4-selenazole-5-carboxylate decahydrate
Shen, Jin-Bei; Lv, Xin; Chen, Ji-Fei; Zhou, Yu-Feng; Zhao, Guo-Liang; Acta Crystallographica Section E 67 (2011) m186–m187; doi:10.1107/S1600536811000729

data_2229078
_publ_section_title
;
 Tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II) chloride
 2-phenyl-4-selenazole-5-carboxylate decahydrate
;
_journal_coeditor_code           HG2778
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m186
_journal_page_last               m187
_journal_paper_doi               10.1107/S1600536811000729
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C12 H8 N2)3] (C10 H6 N O2 Se) Cl, 10H2 O'
_chemical_formula_moiety
'C36 H24 N6 Zn 2+, C10 H6 N O2 Se -, Cl -, 10(H2 O)'
_chemical_formula_sum            'C46 H50 Cl N7 O12 Se Zn'
_chemical_formula_weight         1072.71
_chemical_name_systematic
;
Tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
chloride 2-phenyl-4-selenazole-5-carboxylate decahydrate
;
_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                77.618(4)
_cell_angle_beta                 89.642(4)
_cell_angle_gamma                63.375(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4837(9)
_cell_length_b                   13.8935(10)
_cell_length_c                   15.8221(12)
_cell_measurement_reflns_used    8933
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.84
_cell_volume                     2383.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33787
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.644
_exptl_crystal_size_mid          0.348
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.739
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8371
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0806P)^2^+0.8651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                6305
_reflns_number_total             8371
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg2778.cif
_cod_data_source_block           I
_cod_database_code               2229078
_cod_database_fobs_code          2229078