Synthesis, crystal structures and properties of five novel coordination polymers and application in removing heavy metals from water
Li, Kan; Li, Jing-jing; Zhao, Ni; Di, Bin; Ma, Ying; Xu, Li-li; Inorganica Chimica Acta 507 (2020) 119598–; doi:10.1016/j.ica.2020.119598

data_1564752
_publ_section_title
;
 Synthesis, crystal structures and properties of five novel coordination
 polymers and application in removing heavy metals from water
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119598
_journal_paper_doi               10.1016/j.ica.2020.119598
_journal_volume                  507
_journal_year                    2020
_chemical_formula_moiety         'C49 H50 Fe2 N6 O11, 5(H2 O)'
_chemical_formula_sum            'C49 H60 Fe2 N6 O16'
_chemical_formula_weight         1100.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_contact_author_name
;
;
_audit_creation_date             2019-04-20
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.04.18 svn.r3594 for OlexSys, GUI svn.r5739)
;
_cell_angle_alpha                96.9360(10)
_cell_angle_beta                 90.5630(10)
_cell_angle_gamma                107.5370(10)
_cell_formula_units_Z            2
_cell_length_a                   11.11330(10)
_cell_length_b                   11.5859(2)
_cell_length_c                   20.9081(3)
_cell_measurement_reflns_used    23311
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.9850
_cell_measurement_theta_min      1.9030
_cell_volume                     2545.13(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38519
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.888
_diffrn_reflns_theta_min         1.859
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         12883
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+2.7224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0841
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11290
_reflns_number_total             12883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-507-119598.cif
_cod_data_source_block           CP2
_cod_database_code               1564752
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.927
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 1*[Sof(O16)+Sof(H16A)+Sof(H16B)]+1*[Sof(O16A)+Sof(H16C)+Sof(H16D)]+1*
 [Sof(O16B)+Sof(H16E)+Sof(H16F)]=1 with esd of 0.0001
 Sof(H34C)=Sof(H34D)=Sof(H32C)=Sof(H32D)=Sof(O15A)=Sof(H15C)=Sof(H15D)=
 Sof(O14A)=Sof(H14C)=Sof(H14D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=1-FVAR(1)
 Sof(H34A)=Sof(H34B)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(O14)=
 Sof(H14A)=Sof(H14B)=Sof(O15)=Sof(H15A)=Sof(H15B)=FVAR(1)
 Sof(O16)=Sof(H16A)=Sof(H16B)=FVAR(2)
 Sof(O16A)=Sof(H16C)=Sof(H16D)=FVAR(3)
 Sof(O16B)=Sof(H16E)=Sof(H16F)=FVAR(4)
3.a Riding coordinates:
 O11(H11A,H11B), O10(H10A,H10B), O9(H9A,H9B), O13(H13A,H13B), O12(H12A,H12B),
 O14(H14A,H14B), O15(H15A,H15B), O15A(H15C,H15D), O14A(H14C,H14D)
3.b Free rotating group:
 O16(H16A,H16B), O16A(H16C,H16D), O16B(H16E,H16F)
3.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C6(H6A,H6B), C19(H19A,H19B), C34(H34A,H34B), C34(H34C,H34D),
 C32(H32A,H32B), C32(H32C,H32D), C20(H20A,H20B), C7(H7A,H7B), C8(H8A,H8B),
 C33(H33A,H33B), C33A(H33C,H33D)
3.d Aromatic/amide H refined with riding coordinates:
 C38(H38), C14(H14), C2(H2), C43(H43), C48(H48), C27(H27), C4(H4), C30(H30),
 C28(H28), C39(H39), C36(H36), C25(H25), C31(H31), C15(H15), C1(H1), C18(H18),
 C23(H23), C17(H17), C5(H5), C26(H26), C12(H12), C37(H37), C11(H11), C24(H24),
 C10(H10), C13(H13)
;
_shelx_res_checksum              72774
_shelx_hkl_checksum              62031
_olex2_submission_special_instructions 'No special instructions were received'