A donor–acceptor compound composed of a dinuclear zinc(II) complex of a Robson macrocycle with 8-methylquinoline
Fang, Jiang-Lin; Huang, Wei; Chantrapromma, Suchada; Shanmuga Sundara Raj, S.; Razak, Ibrahim Abdul; Fun, Hoong-Kun; Gou, Shao-Hua; Wang, Hong-Sen; Acta Crystallographica Section C 56 (2000) 1429–1430; doi:10.1107/S0108270100012373

data_2011609
_publ_section_title
;
 A donor--acceptor compound composed of a dinuclear zinc(II) complex of
 a Robson macrocycle with 8-methylquinoline
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1429
_journal_page_last               1430
_journal_paper_doi               10.1107/S0108270100012373
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Zn(C24 H26 N4 O2 )(OH2 )2 ](ClO4 )2 , 2C10 H9 N , 2C2 H6 O'
_chemical_formula_moiety
'C24 H30 N4 O4 Zn2 2+ , 2Cl O4 - , 2C10 H9 O , 2C2 H6 O'
_chemical_formula_sum            'C48 H60 Cl2 N6 O14 Zn2'
_chemical_formula_weight         1146.70
_chemical_name_systematic
;
[Zn^2+^]~2~[\m-{11,23-dimethyl-3,7,15,19-tetraazatricyclo[19.3.1.1^9,13^]
hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-decaene-25,26-diolato-N^3^,
N^7^,O^25^,O^26^:N^15^,N^19^,O^25^,O^26^}]^2-^ 2[ClO~4~]^-^,
bis(8-methylquinoline), 2(C~2~H~5~OH)
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 114.2280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8258(2)
_cell_length_b                   15.10390(10)
_cell_length_c                   14.7734(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.70
_cell_volume                     2609.82(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0662
_diffrn_reflns_av_sigmaI/netI    .0746
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18483
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  .750
_exptl_absorpt_correction_T_min  .645
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .28
_refine_diff_density_max         .57
_refine_diff_density_min         -.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .94
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6445
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      .95
_refine_ls_R_factor_all          .073
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .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_ref         .115
_reflns_number_gt                4334
_reflns_number_total             6445
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1016.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               2011609