Coordination Polymers Assembled from 3,5-Pyrazoledicarboxylic Acid and Bis(triazolyl) Ligands: Chiral andMeso-Structures Induced by Ligand Flexibility and a Six-Connected Self-Catenated Network
Zhou, Xin-Hui; Du, Xiao-Di; Li, Gao-Nan; Zuo, Jing-Lin; You, Xiao-Zeng; Crystal Growth & Design 9 (2009) 4487–; doi:10.1021/cg900509r

data_4509615
_publ_section_title
;
 Coordination Polymers Assembled from 3,5-Pyrazoledicarboxylic Acid and
 Bis(triazolyl) Ligands: Chiral andMeso-Structures Induced by Ligand
 Flexibility and a Six-Connected Self-Catenated Network
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4487
_journal_paper_doi               10.1021/cg900509r
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C15 H24 N8 O7 Zn'
_chemical_formula_weight         493.79
_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                 93.933(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.978(3)
_cell_length_b                   11.640(2)
_cell_length_c                   10.0043(17)
_cell_measurement_reflns_used    1083
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      17.8
_cell_measurement_theta_min      2.8
_cell_volume                     2088.6(6)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11007
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.7997
_exptl_absorpt_correction_T_min  0.7820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0500P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                3195
_reflns_number_total             4087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900509rsup1.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4509615