Exfoliated layered copper phosphonate showing enhanced adsorption capability towards Pb ions
Wei-Xuan Nie; Song-Song Bao; Dai Zeng; Li-Rong Guo; Li-Min Zheng; Chem.Commun. 50 (2014) 10622–; doi:10.1039/C4cc03774J

data_7115574
_publ_section_title
;
 Exfoliated layered copper phosphonate showing enhanced adsorption
 capability towards Pb ions
;
_journal_name_full               Chem.Commun.
_journal_page_first              10622
_journal_paper_doi               10.1039/C4cc03774J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C4 H4 Br Cu O4 P S'
_chemical_formula_sum            'C4 H4 Br Cu O4 P S'
_chemical_formula_weight         322.55
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.075(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.899(4)
_cell_length_b                   7.627(2)
_cell_length_c                   7.3440(19)
_cell_measurement_reflns_used    3841
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.287
_cell_measurement_theta_min      2.602
_cell_volume                     876.8(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5973
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         1.301
_exptl_absorpt_coefficient_mu    7.437
_exptl_absorpt_correction_T_max  0.411
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_density_diffrn    2.444
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0917P)^2^+7.9831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1529
_reflns_number_total             1696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc03774j2.cif
_cod_data_source_block           mo_20111205D_0m
_cod_original_cell_volume        876.7(4)
_cod_database_code               7115574
_shelx_estimated_absorpt_t_min   0.258
_shelx_estimated_absorpt_t_max   0.469
_shelxl_version_number           2013-4
_shelx_res_checksum              67195