Assembly of two Zinc(ii)-squarate coordination polymers with noncovalent and covalent bonds derived from flexible ligands, 1,2-bis(4-pyridyl)ethane (dpe)
Wang, Chih-Chieh; Chung, Wen-Chun; Lin, Hui-Wun; Dai, Shuen-Chieh; Shiu, Jia-Shiuan; Lee, Gene-Hsiang; Sheu, Hwo-Shuenn; Lee, William; CrystEngComm 13 (2011) 2130–; doi:10.1039/c0ce00644k

data_7210528
_publ_section_title
;
 Assembly of two Zinc(ii)-squarate coordination polymers with noncovalent
 and covalent bonds derived from flexible ligands,
 1,2-bis(4-pyridyl)ethane (dpe)
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              2130
_journal_paper_doi               10.1039/c0ce00644k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C22 H23 N2 O15 Zn2'
_chemical_formula_weight         686.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.6019(14)
_cell_angle_beta                 87.3341(13)
_cell_angle_gamma                88.6256(14)
_cell_formula_units_Z            2
_cell_length_a                   8.0228(3)
_cell_length_b                   8.1119(3)
_cell_length_c                   19.1586(8)
_cell_measurement_reflns_used    4258
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.54
_cell_volume                     1220.79(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART ApexCCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16310
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    2.050
_exptl_absorpt_correction_T_max  0.9225
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.0018(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0518P)^2^+0.7001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                4961
_reflns_number_total             5607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00644k.txt
_cod_data_source_block           ic8907
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210528