Crystal structures and thermodynamics/kinetics of Zn(II) coordination polymers with helical chains
He, Tian; Yue, Ke-Fen; Zhao, Yi-xing; Chen, San-Ping; Zhou, Chun-sheng; Yan, Ni; Journal of Solid State Chemistry 239 (2016) 113–120; doi:10.1016/j.jssc.2016.04.022

data_1561439
_publ_section_title
;
 Crystal structures and thermodynamics/kinetics of Zn(II) coordination
 polymers with helical chains
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              113
_journal_page_last               120
_journal_paper_doi               10.1016/j.jssc.2016.04.022
_journal_volume                  239
_journal_year                    2016
_chemical_formula_sum            'C26 H36 N4 O5 Zn'
_chemical_formula_weight         549.96
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5681(15)
_cell_length_b                   9.6640(9)
_cell_length_c                   16.0081(14)
_cell_measurement_reflns_used    1729
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.684
_cell_measurement_theta_min      2.4055
_cell_volume                     2717.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14054
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         26.22
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.8635
_exptl_absorpt_correction_T_min  0.7777
_exptl_crystal_colour            coloress
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5103
_refine_ls_number_restraints     398
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.1742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                3320
_reflns_number_total             5103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-239-113.cif
_cod_data_source_block           xb7057_0m
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               1561439