The effect of the conformation of flexible carboxylate ligands on the structures of metal‒organic supramolecules
Dai, Fangna; Gong, Shuwen; Cui, Peipei; Zhang, Guoqing; Qiu, Xiaoliang; Ye, Fei; Sun, Daofeng; Pang, Zhijian; Zhang, Lei; Dong, Guilin; Zhang, Changqiao; New Journal of Chemistry 34 (2010) 2496–; doi:10.1039/c0nj00328j

data_7053632
_publ_section_title
;
 The effect of the conformation of flexible carboxylate ligands on the
 structures of metal--organic supramolecules
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2496
_journal_paper_doi               10.1039/c0nj00328j
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C34 H24 N2 O4 S2 Zn,2(H~2~O)'
_chemical_formula_sum            'C34 H28 N2 O6 S2 Zn'
_chemical_formula_weight         694.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.204(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8023(6)
_cell_length_b                   31.614(2)
_cell_length_c                   15.2690(12)
_cell_measurement_reflns_used    2389
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      2.6
_cell_volume                     3666.7(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT+ (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2007)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15623
_diffrn_reflns_theta_full        23.3
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.9369
_exptl_absorpt_correction_T_min  0.8657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1342P)^2^+3.9679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2316
_reflns_number_gt                3543
_reflns_number_total             5253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00328j.txt
_cod_data_source_block           QQ
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7053632