A two-dimensional Zn coordination polymer with a three-dimensional supramolecular architecture
Liu, Fuhong; Ding, Yan; Li, Qiuyu; Zhang, Liping; Acta Crystallographica Section E Crystallographic Communications 73 (2017) 1402–; doi:10.1107/S2056989017012452

data_2020877
_publ_section_title
;
 A two-dimensional Zn coordination polymer with a three-dimensional
 supramolecular architecture
;
_journal_coeditor_code           VN2130
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1402
_journal_paper_doi               10.1107/S2056989017012452
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Zn (N O3)2 (C18 H16 N6)2]'
_chemical_formula_moiety         'C36 H32 N14 O6 Zn'
_chemical_formula_sum            'C36 H32 N14 O6 Zn'
_chemical_formula_weight         822.12
_chemical_name_systematic
Poly[bis{\m~2~-4,4'-bis[(1,2,4-triazol-1-yl)methyl]biphenyl-\k^2^<i>N</i>^4^:<i>N</i>^4'^}bis(nitrato-\k<i>O</i>)zinc(II)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                81.70(3)
_cell_angle_beta                 77.64(3)
_cell_angle_gamma                68.90(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3257(15)
_cell_length_b                   9.0188(18)
_cell_length_c                   15.578(3)
_cell_measurement_reflns_used    7292
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     935.4(4)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXTL-Plus (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII Quazar'
_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7292
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.028
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3271
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+0.2956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                2589
_reflns_number_total             3271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2130sup1.cif
_cod_data_source_block           I
_cod_database_code               2020877
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.869
_shelx_hkl_checksum              64247
_shelx_res_checksum              24804
_cod_database_fobs_code 2020877