A binuclear zinc polymer with paddlewheel building units and intersecting helical chains based on a flexible 4-[(carboxymethyl)sulfanyl]benzoic acid ligand
Zhang, Ming-Xing; Jiao, Xiao-Yan; Chen, Xin; Huang, Kun-Lin; Acta Crystallographica Section C 67 (2011) m324–m326; doi:10.1107/S0108270111032811

data_2018243
_publ_section_title
;
 A binuclear zinc polymer with paddlewheel building units and intersecting
 helical chains based on a flexible 4-[(carboxymethyl)sulfanyl]benzoic
 acid ligand
;
_journal_coeditor_code           EM3043
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m324
_journal_page_last               m326
_journal_paper_doi               10.1107/S0108270111032811
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C9 H6 O4 S) (C3 H7 N O)]'
_chemical_formula_moiety         'C12 H13 N O5 S Zn'
_chemical_formula_sum            'C12 H13 N O5 S Zn'
_chemical_formula_weight         348.66
_chemical_name_systematic
;
poly[{\m~4~-4-[(carboxyatomethyl)sulfanyl]benzoato}(<i>N</i>,<i>N</i>-
dimethylformamide)zinc]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.014(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.873(3)
_cell_length_b                   10.225(3)
_cell_length_c                   17.006(6)
_cell_measurement_reflns_used    2096
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.768
_cell_measurement_theta_min      2.168
_cell_volume                     1358.8(8)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2008) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5851
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_T_max  0.6481
_exptl_absorpt_correction_T_min  0.5443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0468P)^2^+0.3590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                1855
_reflns_number_total             2402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3043.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1358.7(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018243