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_7003410
_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            'C28.5 H24.5 N2.5 O6 Zn'
_chemical_formula_weight         563.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.339(8)
_cell_angle_beta                 82.4530(10)
_cell_angle_gamma                67.354(8)
_cell_formula_units_Z            2
_cell_length_a                   9.7503(2)
_cell_length_b                   10.9197(2)
_cell_length_c                   15.8132(4)
_cell_measurement_reflns_used    15238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     1472.08(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'NONIUS KappaCCD Diffractometer'
_diffrn_measurement_method       CCD
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26473
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.8443
_exptl_absorpt_correction_T_min  0.7791
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6735
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0799P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                4177
_reflns_number_total             6735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715949h.txt
_cod_data_source_block           2
_cod_original_cell_volume        1472.08(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28.50 H24.50 N2.50 O6 Zn'
_cod_database_code               7003410