(μ-Acetato-κ^2^<i>O</i>:<i>O</i>')[μ-2,6-bis({bis[(pyridin-2-yl-κ<i>N</i>)methyl]amino-κ<i>N</i>}methyl)-4-methylphenolato-κ^2^<i>O</i>:<i>O</i>](methanol-κ<i>O</i>)dizinc bis(perchlorate)
Das, Biswanath; Haukka, Matti; Nordlander, Ebbe; Acta Crystallographica Section E 70 (2014) m120–m121; doi:10.1107/S1600536814004279

data_2239275
_publ_section_title
;
 (\m-Acetato-\k^2^<i>O</i>:<i>O</i>')[\m-2,6-bis({bis[(pyridin-2-yl-\k<i>N</i>)methyl]amino-\k<i>N</i>}methyl)-4-methylphenolato-\k^2^<i>O</i>:<i>O</i>](methanol-\k<i>O</i>)dizinc
 bis(perchlorate)
;
_journal_coeditor_code           KJ2234
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m120
_journal_page_last               m121
_journal_paper_doi               10.1107/S1600536814004279
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Zn2 (C33 H33 N6 O1)(C2 H3 O2) (C H4 O)] (Cl O4)2'
_chemical_formula_moiety         'C36 H40 N6 O4 Zn2 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C36 H40 Cl2 N6 O12 Zn2'
_chemical_formula_weight         950.38
_chemical_name_systematic
;(\m-Acetato-\k^2^<i>O</i>:<i>O</i>')[\m-2,6-bis({bis[(pyridin-2-yl-\k<i>N</i>)methyl]amino-\k<i>N</i>}methyl)-4-methylphenolato-\k^2^<i>O</i>:<i>O</i>](methanol-\k<i>O</i>)dizinc
bis(perchlorate)
;
_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                86.320(2)
_cell_angle_beta                 80.372(2)
_cell_angle_gamma                78.185(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0543(4)
_cell_length_b                   10.7342(4)
_cell_length_c                   18.7836(7)
_cell_measurement_reflns_used    9729
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.41
_cell_measurement_theta_min      2.79
_cell_volume                     1955.38(13)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker, 2011)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            62201
_diffrn_reflns_theta_full        36.59
_diffrn_reflns_theta_max         36.59
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.7864
_exptl_absorpt_correction_T_min  0.6329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.651
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         19190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+0.7350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                15523
_reflns_number_total             19190
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kj2234sup1.cif
_cod_data_source_block           I
_cod_database_code               2239275
_cod_database_fobs_code          2239275