<i>catena</i>-Poly[[aquazinc(II)]-μ-<i>N</i>,<i>N</i>'-bis(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzene-1,2-diaminido]
Fuchs, Monica; Zevaco, Thomas; Dinjus, Eckhard; Walter, Olaf; Acta Crystallographica Section E 70 (2014) m187–m188; doi:10.1107/S1600536814008381

data_2239356
_publ_section_title
;
 <i>catena</i>-Poly[[aquazinc(II)]-\m-<i>N</i>,<i>N</i>'-bis(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzene-1,2-diaminido]
;
_journal_coeditor_code           NK2220
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m187
_journal_page_last               m188
_journal_paper_doi               10.1107/S1600536814008381
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn (C18 H16 N4 O4) (H2 O)]'
_chemical_formula_moiety         'C18 H18 N4 O5 Zn'
_chemical_formula_sum            'C18 H18 N4 O5 Zn'
_chemical_formula_weight         435.73
_chemical_name_systematic
;
<i>catena</i>-Poly[[aquazinc(II)]-\m-<i>N</i>,<i>N</i>'-bis(2-cyano-\
3-ethoxy-3-oxoprop-1-enyl)benzene-1,2-diaminido]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9312(11)
_cell_length_b                   9.2315(7)
_cell_length_c                   27.423(2)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.67
_cell_measurement_theta_min      5.49
_cell_volume                     3526.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEXII Quazar'
_diffrn_measurement_method       'combined \f- and \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            60234
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.589
_diffrn_reflns_theta_min         1.485
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  0.9525
_exptl_absorpt_correction_T_min  0.9277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       quader
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0305P)^2^+2.5256P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                3812
_reflns_number_total             4294
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2220sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3526.7(5)
_cod_database_code               2239356
_cod_database_fobs_code          2239356
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.910
_shelx_hkl_checksum              24227
_shelx_res_checksum              87542
_shelxl_version_number           20.13