Crystal structure of a two-dimensional coordination polymer of formula [Zn(NDC)(DEF)] (H~2~NDC is naphthalene-2,6-dicarboxylic acid and DEF is <i>N</i>,<i>N</i>-diethylformamide)
Saffon-Merceron, Nathalie; Vigroux, Alain; Hoffmann, Pascal; Acta Crystallographica Section E 75 (2019) 1759–1762; doi:10.1107/S2056989019014142

data_2243166
_publ_section_title
;
 Crystal structure of a two-dimensional coordination polymer of formula
 [Zn(NDC)(DEF)] (H~2~NDC is naphthalene-2,6-dicarboxylic acid and DEF is
 <i>N</i>,<i>N</i>-diethylformamide)
;
_journal_coeditor_code           ZL2761
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1759
_journal_page_last               1762
_journal_paper_doi               10.1107/S2056989019014142
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Zn (C12 H6 O4) (C15 H11 N O)]'
_chemical_formula_moiety         'C17 H17 N O5 Zn'
_chemical_formula_sum            'C17 H17 N O5 Zn'
_chemical_formula_weight         380.68
_chemical_name_systematic
Poly[bis(<i>N</i>,<i>N</i>-diethylformamide)(\m~4~-naphthalene-2,6-dicarboxylato)(\m~2~-naphthalene-2,6-dicarboxylato)dizinc(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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                97.873(4)
_cell_angle_beta                 91.620(4)
_cell_angle_gamma                91.991(5)
_cell_formula_units_Z            2
_cell_length_a                   7.9134(5)
_cell_length_b                   8.3006(5)
_cell_length_c                   12.6413(8)
_cell_measurement_reflns_used    1701
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.536
_cell_measurement_theta_min      2.479
_cell_volume                     821.57(9)
_computing_cell_refinement
;
APEX2 (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13141
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.771
_diffrn_source                   'fine-focus selaed tube'
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  0.9417
_exptl_absorpt_correction_T_min  0.8628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0318P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                2436
_reflns_number_total             3336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2761sup1.cif
_cod_data_source_block           global
_cod_database_code               2243166
_shelx_estimated_absorpt_t_min   0.863
_shelx_estimated_absorpt_t_max   0.942
_shelx_hkl_checksum              32507
_shelx_res_checksum              13502