Temperature-dependent supramolecular isomerism in three zinc coordination polymers with pamoic acid and 1,4-bis(imidazol-1-ylmethyl)-benzene
Wang, Suna; Peng, Yanqiang; Wei, Xilian; Zhang, Qingfu; Wang, Daqi; Dou, Jianmin; Li, Dacheng; Bai, Junfeng; CrystEngComm 13 (2011) 5313–; doi:10.1039/c1ce05463e

data_7206429
_publ_section_title
;
 Temperature-dependent supramolecular isomerism in three zinc
 coordination polymers with pamoic acid and
 1,4-bis(imidazol-1-ylmethyl)-benzene
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5313
_journal_paper_doi               10.1039/c1ce05463e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C37 H28 N4 O6 Zn, 3.7(C3 H7 N O)'
_chemical_formula_sum            'C48.1 H53.9 N7.7 O9.7 Zn'
_chemical_formula_weight         960.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.683(10)
_cell_length_b                   15.571(14)
_cell_length_c                   26.71(2)
_cell_measurement_reflns_used    3373
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.28
_cell_volume                     4859(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1089
_diffrn_reflns_av_sigmaI/netI    0.2041
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19840
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.8810
_exptl_absorpt_correction_T_min  0.8588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
Electron density corresponding to 596.5e was calculated
for about 3.7 DMF molecules per unit.
;
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), 3727 Friedel pairs'
_refine_ls_abs_structure_Flack   0.098(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         8506
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0005P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                2921
_reflns_number_total             8506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05463e.txt
_cod_data_source_block           090824g
_cod_original_cell_volume        4858(7)
_cod_database_code               7206429