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_1561438
_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            'C16 H22 N4 O4 S Zn'
_chemical_formula_weight         431.81
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.775(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1609(7)
_cell_length_b                   19.9271(18)
_cell_length_c                   12.3036(11)
_cell_measurement_reflns_used    951
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.5775
_cell_measurement_theta_min      2.6625
_cell_volume                     1943.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10283
_diffrn_reflns_theta_full        25.80
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.8071
_exptl_absorpt_correction_T_min  0.6954
_exptl_crystal_colour            coloress
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0527
_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^)+(0.1000P)^2^+0.6415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                2022
_reflns_number_total             3703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-239-113.cif
_cod_data_source_block           xb6927_0m
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1561438