Efficient removal of Pb2+ and Cd2+ using a Cu(i)‒Br coordination polymer constructed with an amino-rich ligand
Hou, Qin; Yang, Qingfeng; Miao, Chengxia; Duan, Junling; Zhang, Yuanhong; Ai, Shiyun; CrystEngComm 23 (2021) 1489–1496; doi:10.1039/D0CE01785J

data_7241988
_publ_section_title
;
 Efficient removal of Pb2+ and Cd2+ using a Cu(i)--Br coordination polymer
 constructed with an amino-rich ligand
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1489
_journal_page_last               1496
_journal_paper_doi               10.1039/D0CE01785J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C3 H6 Br Cu N6'
_chemical_formula_sum            'C3 H6 Br Cu N6'
_chemical_formula_weight         269.59
_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
_audit_creation_date             2019-05-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-11-05 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                81.17(4)
_cell_angle_beta                 79.73(2)
_cell_angle_gamma                77.77(2)
_cell_formula_units_Z            2
_cell_length_a                   3.849(6)
_cell_length_b                   9.074(15)
_cell_length_c                   10.642(17)
_cell_measurement_reflns_used    511
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.171
_cell_measurement_theta_min      2.313
_cell_volume                     354.8(10)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.1048
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1723
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.092
_diffrn_reflns_theta_max         25.092
_diffrn_reflns_theta_min         1.959
_exptl_absorpt_coefficient_mu    8.643
_exptl_absorpt_correction_T_max  0.2854
_exptl_absorpt_correction_T_min  0.1457
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellowish
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.148
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0686
_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^)+(0.1148P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                851
_reflns_number_total             1235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01785j2.cif
_cod_data_source_block           h
_cod_depositor_comments          'Adding full bibliography for 7241988.cif.'
_cod_original_cell_volume        354.9(10)
_cod_database_code               7241988
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.338
_shelx_estimated_absorpt_t_min   0.212
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2.a Rotating group:
 N4(H4A,H4B), N6(H6A,H6B)
2.b X=CH2 refined with riding coordinates:
 N5(H5A,H5B)
;
_shelx_res_checksum              40718
_olex2_submission_special_instructions 'No special instructions were received'