Diaqua-1κ<i>O</i>,2κ<i>O</i>-[μ-11,23-dichloro-3,7,15,19-tetraazatricyclo[19.3.1.1^19,13^]hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-decaene-25,26-diolato-1κ^4^<i>N</i>^3^,<i>N</i>^7^,<i>O</i>^25^,<i>O</i>^26^:2κ^4^<i>N</i>^15^,<i>N</i>^19^,<i>O</i>^25^,<i>O</i>^26^]dizinc(II) dinitrate
Chu, Zhao-Lian; Huang, Wei; Acta Crystallographica Section E 63 (2007) m198–m200; doi:10.1107/S1600536806053141

data_2211950
_publ_section_title
;Diaqua-1\k<i>O</i>,2\k<i>O</i>-[\m-11,23-dichloro-3,7,15,19-tetraazatricyclo[19.3.1.1^19,13^]hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-decaene-25,26-diolato-1\k^4^<i>N</i>^3^,<i>N</i>^7^,<i>O</i>^25^,<i>O</i>^26^:2\k^4^<i>N</i>^15^,<i>N</i>^19^,<i>O</i>^25^,<i>O</i>^26^]dizinc(II)
 dinitrate
;
_journal_coeditor_code           SJ2193
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m198
_journal_page_last               m200
_journal_paper_doi               10.1107/S1600536806053141
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn2 (C22 H20 Cl2 N4 O2) (H2 O)2] (N O3)2'
_chemical_formula_moiety         'C22 H24 Cl2 N4 O4 Zn2 2+, 2(N O3 -)'
_chemical_formula_sum            'C22 H24 Cl2 N6 O10 Zn2'
_chemical_formula_weight         734.11
_chemical_name_systematic
;
diaqua-1\kO,2\kO-[\m-11,23-dichloro-3,7,15,19-
tetraazatricyclo[19.3.1.1^19,13^]hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-
decaene-25,26-diolato-
1\k^4^N^3^,N^7^,O^25^,<i>O</i>^26^:2\k^4^N^15^,N^19^,O^25^,O^26^]dizinc(II)
dinitrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.431(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.379(3)
_cell_length_b                   17.330(6)
_cell_length_c                   9.506(3)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.589
_cell_measurement_theta_min      3.165
_cell_volume                     1330.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6999
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  0.6640
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2605
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                2196
_reflns_number_total             2605
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2193.cif
_cod_data_source_block           I
_cod_original_cell_volume        1330.5(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211950
_cod_database_fobs_code          2211950