Poly[diaqua-μ~4~-acetylenedicarboxylato-zinc(II)]
Stein, Irena; Ruschewitz, Uwe; Acta Crystallographica Section E 61 (2005) m2680–m2682; doi:10.1107/S1600536805037797

data_2207609
_publ_section_title
;
 Poly[diaqua-\m~4~-acetylenedicarboxylato-zinc(II)]
;
_journal_coeditor_code           NC6056
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2680
_journal_page_last               m2682
_journal_paper_doi               10.1107/S1600536805037797
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C4O 4) (H2 O)2]'
_chemical_formula_moiety         'C4 H4 O6 Zn'
_chemical_formula_sum            'C4 H4 O6 Zn'
_chemical_formula_weight         213.44
_chemical_name_common            'Zinc acetylenedicarboxylate dihydrate'
_chemical_name_systematic
;
Poly[diaqua-\m~4~-acetylenedicarboxylato-zinc(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.245(3)
_cell_length_b                   7.223(2)
_cell_length_c                   7.649(2)
_cell_measurement_reflns_used    2482
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      59.2
_cell_measurement_theta_min      6.3
_cell_volume                     616.1(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \f
_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  0.0920
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5711
_diffrn_reflns_theta_full        29.60
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.963
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-RED (Stoe & Cie, 2001); the crystal shape was optimized using X-SHAPE
(Stoe & Cie, 1999)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.668
_refine_diff_density_min         -1.295
_refine_ls_extinction_coef       0.0066(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         868
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.4994P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                551
_reflns_number_total             868
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc6056.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207609
_cod_database_fobs_code          2207609