[μ-14,29-Di-<i>tert</i>-butyl-3,10,18,25-tetraazatpentacyclo[25.3.1.1^12,16^.0^4,9^.0^19,24^]dotriaconta-1(31),4,6,8,12(32),14,16,19,21,23,27,29-dodecaene-31,32-diolato]bis[(nitrato-κ^2^<i>O</i>,<i>O</i>')zinc(II)]
Fan, Li-Jing; Ma, Jian-Fang; Liu, Bo; Acta Crystallographica Section E 65 (2009) m985–; doi:10.1107/S1600536809028530

data_2222753
_publ_section_title
'[\m-14,29-Di-<i>tert</i>-butyl-3,10,18,25-tetraazatpentacyclo[25.3.1.1^12,16^.0^4,9^.0^19,24^]dotriaconta-1(31),4,6,8,12(32),14,16,19,21,23,27,29-dodecaene-31,32-diolato]bis[(nitrato-\k^2^<i>O</i>,<i>O</i>')zinc(II)]'
_journal_coeditor_code           HY2213
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m985
_journal_paper_doi               10.1107/S1600536809028530
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn2 (C36 H42 N4 O2) (N O3)2]'
_chemical_formula_moiety         'C36 H42 N6 O8 Zn2'
_chemical_formula_sum            'C36 H42 N6 O8 Zn2'
_chemical_formula_weight         817.20
_chemical_name_systematic
;[\m-14,29-Di-<i>tert</i>-butyl-3,10,18,25-
tetraazatpentacyclo[25.3.1.1^12,16^.0^4,9^.0^19,24^]dotriaconta-
1(31),4,6,8,12(32),14,16,19,21,23,27,29-dodecaene-31,32-diolato]bis[(nitrato-
\k^2^<i>O</i>,<i>O</i>')zinc(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.110(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7149(8)
_cell_length_b                   18.0691(10)
_cell_length_c                   7.3523(3)
_cell_measurement_reflns_used    2682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2017
_cell_measurement_theta_min      1.8818
_cell_volume                     1787.87(16)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_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  0.0991
_diffrn_reflns_av_sigmaI/netI    0.2314
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15034
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4340
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1683
_refine_ls_R_factor_gt           0.0493
_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^)+(0.01P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                1698
_reflns_number_total             4340
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2213.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222753
_cod_database_fobs_code          2222753