[μ-10,21-Dimethyl-3,6,14,17-tetraazatricyclo[17.3.1.1^8,12^]tetracosa-1(23),8,10,12(24),19,21-hexaene-23,24-diolato-κ^4^<i>N</i>^3^,<i>N</i>^6^,<i>O</i>^23^,<i>O</i>^24^:κ^4^<i>N</i>^14^,<i>N</i>^17^,<i>O</i>^23^,<i>O</i>^24^]bis(maleato-κ<i>O</i>)zinc(II)
Jie Liu; Guang-Ju Ping; Quan-Jun Li; Jian-Fang Ma; Acta Crystallographica Section E 63 (2007) m3172–m3173; doi:10.1107/S1600536807060461

data_2216444
_publ_section_title
'[\m-10,21-Dimethyl-3,6,14,17-tetraazatricyclo[17.3.1.1^8,12^]tetracosa-1(23),8,10,12(24),19,21-hexaene-23,24-diolato-\k^4^<i>N</i>^3^,<i>N</i>^6^,<i>O</i>^23^,<i>O</i>^24^:\k^4^<i>N</i>^14^,<i>N</i>^17^,<i>O</i>^23^,<i>O</i>^24^]bis(maleato-\k<i>O</i>)zinc(II)'
_journal_coeditor_code           FJ2073
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3172
_journal_page_last               m3173
_journal_paper_doi               10.1107/S1600536807060461
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn2 (C22 H22 N4 O2) (C4 H7 O4)2]'
_chemical_formula_moiety         'C30 H36 N4 O10 Zn2'
_chemical_formula_sum            'C30 H36 N4 O10 Zn2'
_chemical_formula_weight         743.37
_chemical_name_systematic
;
[\m-10,21-Dimethyl-3,6,14,17-tetraazatricyclo[17.3.1.1^8,12^]tetracosa-
1(23),8,10,12(24),19,21-hexaene-23,24-diolato-
\k^4^<i>N</i>^3^,<i>N</i>^6^,<i>O</i>^23^,<i>O</i>^24^:\k^4^<i>N</i>^14^,
<i>N</i>^17^,<i>O</i>^23^,<i>O</i>^24^]bis(maleato-\k<i>O</i>)zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3816(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4233(7)
_cell_length_b                   11.2691(8)
_cell_length_c                   14.6870(11)
_cell_measurement_reflns_used    3166
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     1550.0(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9199
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0484P)^2^+0.5671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                3166
_reflns_number_total             3614
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2073.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216444
_cod_database_fobs_code          2216444