Crystal structure of [1-(2-hydroxy-5-methylbenzyl)-12,15-bis(2-oxido-5-methylbenzyl-kO)-1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacycloheptadecane-k2N,N']-(diacetato-k2O,O')dizinc(II), Zn2(C44H49N3O5)(CH3CO2)2
Hong-Ye Bai; Dao-Cheng Xia; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 105–; doi:

data_8102619
_publ_section_title
;
 Crystal structure of
 [1-(2-hydroxy-5-methylbenzyl)-12,15-bis(2-oxido-5-methylbenzyl-kO)-1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacycloheptadecane-k2N,N']-(diacetato-k2O,O')dizinc(II),
 Zn2(C44H49N3O5)(CH3CO2)2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              105
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C48 H55 N3 O9 Zn2'
_chemical_formula_sum            'C48 H55 N3 O9 Zn2'
_chemical_formula_weight         948.69
_chemical_name_systematic
;
[1-(2-hydroxy-5-methylbenzyl)-12,15-bis(2-oxido-5-methyl-benzyl-
\kO)-1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacyclo-heptadecane-
\k^2^N,N']-diacetato-\k^2^O,O'-dizinc(II)

;
_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                108.834(1)
_cell_angle_beta                 92.249(1)
_cell_angle_gamma                112.586(1)
_cell_formula_units_Z            2
_cell_length_a                   13.347(1)
_cell_length_b                   13.825(1)
_cell_length_c                   16.053(2)
_cell_measurement_reflns_used    8946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.7
_cell_volume                     2543.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12813
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8946
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0567
_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^)+(0.1150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                6091
_reflns_number_total             8946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2854.cff
_cod_data_source_block           a
_cod_original_cell_volume        2543.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102619