A study of zinc(II) coordination polymers with identical meso-helix based on 1,4-bis(2-methyl-imidazol-1-yl)butane
Rui-Li Zhao; Ke-Fen Yue; Chun-sheng Zhou; Qiao-De-Mei Cheng; Jing-Tao Shi; Yong-Liang Liu; Yao-Yu Wang; Inorganica Chimica Acta 402 (2013) 25–32; doi:

data_1517041
_publ_section_title
;
 A study of zinc(II) coordination polymers with identical meso-helix based
 on 1,4-bis(2-methyl-imidazol-1-yl)butane
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              25
_journal_page_last               32
_journal_volume                  402
_journal_year                    2013
_chemical_formula_sum            'C16 H22 N4 O5 Zn'
_chemical_formula_weight         415.75
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.910(5)
_cell_length_b                   8.949(3)
_cell_length_c                   13.459(4)
_cell_measurement_reflns_used    4504
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.56
_cell_volume                     1916.3(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9136
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.8343
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.566(18)
_refine_ls_extinction_coef       0.0000(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3374
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          1.405
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+0.9624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                3098
_reflns_number_total             3374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-402-25-32-2.cif
_cod_data_source_block           xb3213
_cod_original_cell_volume        1916.4(9)
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               1517041