Three helical chain-based 3D coordination polymers: solvent-induced syntheses, tunable structures and catalytic properties for the Strecker reaction
Chai, Juan; Zhang, Ping; Shi, Xiangxiang; Sun, Jing; Wang, Li; Fan, Yong; CrystEngComm 21 (2019) 5440–; doi:10.1039/C9CE00972H

data_7234947
_publ_section_title
;
 Three helical chain-based 3D coordination polymers: solvent-induced
 syntheses, tunable structures and catalytic properties for the Strecker
 reaction
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5440
_journal_paper_doi               10.1039/C9CE00972H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C8 H5 N O5 Sc'
_chemical_formula_weight         240.09
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1q71vv
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-30 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.401(3)
_cell_length_b                   22.401(3)
_cell_length_c                   11.964(2)
_cell_measurement_reflns_used    27581
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.22
_cell_volume                     6003.6(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  IP
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22423
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.216
_exptl_absorpt_coefficient_mu    0.490
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1402
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.362
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+21.4243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1286
_reflns_number_total             1402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00972h2.cif
_cod_data_source_block           c1_sq
_cod_original_cell_volume        6003.6(19)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               7234947
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              18786