A new two-dimensional supramolecule composed of μ-2,6-dimethylpyridine-3,5-dicarboxylato-κ^4^<i>O</i>^3^,<i>O</i>^3'^:<i>O</i>^5^,<i>O</i>^5'^-bis[chloro(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II)]
Yan-Ting He; Kun-Lin Huang; Chang-Wen Hu; Wan-Long Pan; Ying-Nan Chi; Acta Crystallographica Section C 63 (2007) m161–m162; doi:10.1107/S0108270107009663

data_2015915
_publ_section_title
;A new two-dimensional supramolecule composed of
 \m-2,6-dimethylpyridine-3,5-dicarboxylato-\k^4^<i>O</i>^3^,<i>O</i>^3'^:<i>O</i>^5^,<i>O</i>^5'^-bis[chloro(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)]
;
_journal_coeditor_code           SF3026
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m161
_journal_page_last               m162
_journal_paper_doi               10.1107/S0108270107009663
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn2 (C9 H7 N1 O4) Cl2 (C12 H8 N2)2]'
_chemical_formula_moiety         'C33 H23 Cl2 N5 O4 Zn2'
_chemical_formula_sum            'C33 H23 Cl2 N5 O4 Zn2'
_chemical_formula_weight         755.20
_chemical_name_systematic
;
\m-2,6-dimethylpyridine-3,5-dicarboxylato-\k^4^O^3^,O^3'^:O^5^,O^5'^-
bis[chloro(1,10-phenanthroline-\k^2^N,N')zinc(II)]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.578(14)
_cell_length_b                   8.006(4)
_cell_length_c                   12.006(6)
_cell_measurement_reflns_used    2873
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.214
_cell_measurement_theta_min      2.625
_cell_volume                     3035(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15087
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    1.805
_exptl_absorpt_correction_T_max  0.8690
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.387
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.24(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5169
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0208P)^2^+2.4767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                3397
_reflns_number_total             5169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3026.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_cell_volume        3035(2)
_cod_database_code               2015915
_cod_database_fobs_code          2015915