Hexa-μ-acetato-1:2κ^4^<i>O</i>,<i>O</i>';1:2κ^2^<i>O</i>:<i>O</i>;2:3κ^4^<i>O</i>,<i>O</i>';2:3κ^2^<i>O</i>:<i>O</i>-bis(4,4'-dimethyl-2,2'-bipyridine)-1κ^2^<i>N</i>,<i>N</i>';3κ^2^<i>N</i>,<i>N</i>'-2-calcium-1,3-dizinc
Pramanik, Avijit; Fronczek, Frank R.; Venkatraman, Ramaiyer; Hossain, Md. Alamgir; Acta Crystallographica Section E 69 (2013) m643–m644; doi:10.1107/S1600536813030122

data_2238853
_publ_section_title
;
 Hexa-\m-acetato-1:2\k^4^<i>O</i>,<i>O</i>';1:2\k^2^<i>O</i>:<i>O</i>;2:3\k^4^<i>O</i>,<i>O</i>';2:3\k^2^<i>O</i>:<i>O</i>-bis(4,4'-dimethyl-2,2'-bipyridine)-1\k^2^<i>N</i>,<i>N</i>';3\k^2^<i>N</i>,<i>N</i>'-2-calcium-1,3-dizinc
;
_journal_coeditor_code           FJ2647
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m643
_journal_page_last               m644
_journal_paper_doi               10.1107/S1600536813030122
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ca Zn2 (C2 H3 O2)6 (C12 H12 N2)2]'
_chemical_formula_moiety         'C36 H42 Ca N4 O12 Zn2'
_chemical_formula_sum            'C36 H42 Ca N4 O12 Zn2'
_chemical_formula_weight         893.56
_chemical_name_systematic
Hexa-\m-acetato-1:2\k^4^<i>O</i>,<i>O</i>';1:2\k^2^<i>O</i>:<i>O</i>;2:3\k^4^<i>O</i>,<i>O</i>';2:3\k^2^<i>O</i>:<i>O</i>-bis(4,4'-dimethyl-2,2'-bipyridine)-1\k^2^<i>N</i>,<i>N</i>';3\k^2^<i>N</i>,<i>N</i>'-2-calcium-1,3-dizinc
_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                74.103(7)
_cell_angle_beta                 83.263(6)
_cell_angle_gamma                83.560(7)
_cell_formula_units_Z            1
_cell_length_a                   8.3356(10)
_cell_length_b                   8.8410(10)
_cell_length_c                   13.696(2)
_cell_measurement_reflns_used    7990
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      36.7
_cell_measurement_theta_min      2.5
_cell_volume                     960.6(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f 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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16096
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         36.7
_diffrn_reflns_theta_min         3.0
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.777
_refine_ls_extinction_coef       0.0061(13)
_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   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         8962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.034
_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^)+(0.0386P)^2^+0.3887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.081
_refine_ls_wR_factor_ref         0.086
_reflns_number_gt                7497
_reflns_number_total             8962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2647.cif
_cod_data_source_block           I
_cod_database_code               2238853