Tetrakis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')tetrakis(μ-salicylato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'')-<i>quadro</i>-tetrazinc(II) decahydrate
Wang, Yue; Odoko, Mamiko; Okabe, Nobuo; Acta Crystallographica Section C 60 (2004) m479–m481; doi:10.1107/S010827010401950X

data_2014515
_publ_section_title
;Tetrakis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')tetrakis(\m-salicylato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>'')-<i>quadro</i>-tetrazinc(II)
 decahydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m479
_journal_page_last               m481
_journal_paper_doi               10.1107/S010827010401950X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn4 (C7 H6 O3)4 (C10 H8 N2)4], 10H2 O'
_chemical_formula_moiety         'C68 H48 N8 O12 Zn4, 10(H2 O)'
_chemical_formula_sum            'C68 H68 N8 O22 Zn4'
_chemical_formula_weight         1610.85
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                61.60(3)
_cell_angle_beta                 66.23(4)
_cell_angle_gamma                63.22(3)
_cell_formula_units_Z            1
_cell_length_a                   12.633(13)
_cell_length_b                   12.735(14)
_cell_length_c                   13.29(3)
_cell_measurement_reflns_used    13658
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1630(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2003)'
_computing_data_reduction
; Crystal Structure (Rigaku/MSC, 2004) and
  CRYSTALS ( Watkin et al., 1996)
;
_computing_molecular_graphics    'ORTEP III (Farrugia, 1997)'
_computing_publication_material  'Crystal Structure'
_computing_structure_refinement  'SHELXL97 (Scheldrick, 1997)'
_computing_structure_solution
; SIR97 (Altomare et al., 1999) and
  DIRDIF99 (Beurskens et al., 1999)
;
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9788
_diffrn_measured_fraction_theta_max 0.9788
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15951
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             828.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7327
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0387P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                5512
_reflns_number_total             7327
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob1191.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C68 H68 N8 O22 Zn4 '
_cod_database_code               2014515