A Series of Zinc(II) 3D →3D Interpenetrated Coordination Polymers Based On Thiophene-2,5-dicarboxylate and Bis(Imidazole) Derivative Linkers
Erer, Hakan; Yeşilel, Okan Zafer; Arıcı, Mürsel; Crystal Growth & Design 15 (2015) 3201–; doi:10.1021/acs.cgd.5b00276

data_4513209
_publ_section_title
;
 A Series of Zinc(II) 3D \\rightarrow 3D Interpenetrated Coordination
 Polymers Based On Thiophene-2,5-dicarboxylate and Bis(Imidazole)
 Derivative Linkers
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3201
_journal_paper_doi               10.1021/acs.cgd.5b00276
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C14 H11 N2 O4 S Zn'
_chemical_formula_sum            'C14 H11 N2 O4 S Zn'
_chemical_formula_weight         368.68
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-05-22
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.963(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.2067(13)
_cell_length_b                   16.6292(14)
_cell_length_c                   14.7442(14)
_cell_measurement_reflns_used    2008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8055
_cell_measurement_theta_min      3.3194
_cell_volume                     3482.8(5)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_unetI/netI     0.1440
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6919
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         3.33
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.128
_refine_diff_density_max         1.391
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         3812
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0962
_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^)+(0.1660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2457
_refine_ls_wR_factor_ref         0.3000
_reflns_number_gt                2201
_reflns_number_total             3812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00276_si_002.cif
_cod_data_source_block           4_He1330
_cod_depositor_comments
'Adding full bibliography for 4513206--4513212.cif.'
_cod_database_code               4513209