Poly[[[bis(<i>N</i>,<i>N</i>'-dimethylformamide)zinc(II)]-μ~3~-5-hydroxybenzene-1,3-dicarboxylato] toluene solvate]
Jhon, Young Ho; Kim, Jaheon; Acta Crystallographica Section C 62 (2006) m334–m336; doi:10.1107/S0108270106020968

data_2015517
_publ_section_title
;Poly[[[bis(<i>N</i>,<i>N</i>'-dimethylformamide)zinc(II)]-\m~3~-5-hydroxybenzene-1,3-dicarboxylato]
 toluene solvate]
;
_journal_coeditor_code           SK3025
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m334
_journal_page_last               m336
_journal_paper_doi               10.1107/S0108270106020968
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C8 H4 O5) (C3 H7 N O)], 0.5C7 H8'
_chemical_formula_moiety         'C14 H18 N2 O7 Zn, 0.5C7 H8'
_chemical_formula_structural     'Zn (C8 H4 O5) (C3 H7 N O)2 (C7 H8)0.5'
_chemical_formula_sum            'C17.5 H22 N2 O7 Zn'
_chemical_formula_weight         437.74
_chemical_name_systematic
'Poly[[[bis(dimethylformamide)zinc(II)]-\m~3~-5-hydroxybenzene-1,3-dicarboxylato] toluene solvate]'
_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                79.2940(10)
_cell_angle_beta                 81.8220(10)
_cell_angle_gamma                69.5260(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9582(6)
_cell_length_b                   9.8360(6)
_cell_length_c                   11.9183(7)
_cell_measurement_reflns_used    3464
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.63
_cell_volume                     963.28(10)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material
;
SHELXTL and MS Modeling 4.0 (Accelrys, 2005)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4875
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  0.9135
_exptl_absorpt_correction_T_min  0.7343
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3337
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+0.5366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                2921
_reflns_number_total             3337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3025.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C17.50 H22 N2 O7 Zn'
_cod_database_code               2015517
_cod_database_fobs_code          2015517