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_7206428
_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, 2(C3 H7 N O)'
_chemical_formula_sum            'C43 H42 N6 O8 Zn'
_chemical_formula_weight         836.20
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7035(14)
_cell_length_b                   17.1809(17)
_cell_length_c                   16.0916(16)
_cell_measurement_reflns_used    887
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.51
_cell_measurement_theta_min      2.47
_cell_volume                     3933.8(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19586
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         6925
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                3653
_reflns_number_total             6925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05463e.txt
_cod_data_source_block           100510b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7206428