Towards tuning the packing and entanglement of zigzag coordination chains by terminal ligands
Cheng, Ai-Ling; Ma, Yu; Zhang, Jian-Yong; Gao, En-Qing; Dalton Transactions  (2008) 1993–2004; doi:10.1039/b715949h

data_7003409
_publ_section_title
;
 Towards tuning the packing and entanglement of zigzag coordination
 chains by terminal ligands
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              1993
_journal_page_last               2004
_journal_paper_doi               10.1039/b715949h
_journal_year                    2008
_chemical_formula_sum            'C31 H25 N3 O4 Zn'
_chemical_formula_weight         568.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 100.592(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.196(4)
_cell_length_b                   6.2989(17)
_cell_length_c                   15.096(4)
_cell_measurement_reflns_used    772
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.13
_cell_measurement_theta_min      2.73
_cell_volume                     1420.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  '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  0.1068
_diffrn_reflns_av_sigmaI/netI    0.1684
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6704
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.9477
_exptl_absorpt_correction_T_min  0.8993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2545
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0123P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                1075
_reflns_number_total             2545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715949h.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7003409