Various Cd(ii) coordination polymers induced by carboxylates: multi-functional detection of Fe<sup>3+</sup>, anions, aspartic acids and bovine serum albumin.
Liu, Guocheng; Li, Yan; Chi, Jie; Xu, Na; Wang, Xiuli; Lin, Hongyan; Chen, Baokuan; Li, Jianrong; Dalton transactions (Cambridge, England : 2003) 49 (2020) 737–749; doi:10.1039/c9dt04103f

data_7702922
_publ_section_title
;
 Various Cd(ii) coordination polymers induced by carboxylates:
 multi-functional detection of Fe<sup>3+</sup>, anions, aspartic acids and
 bovine serum albumin.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              737
_journal_page_last               749
_journal_paper_doi               10.1039/c9dt04103f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C64 H56 Cd2 N8 O16'
_chemical_formula_weight         1417.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-10 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0139(6)
_cell_length_b                   11.7074(4)
_cell_length_c                   16.6507(5)
_cell_measurement_reflns_used    7219
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.405
_cell_measurement_theta_min      1.223
_cell_volume                     3120.92(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'sealed tube'
_diffrn_measurement_method       graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23466
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.405
_diffrn_reflns_theta_min         1.223
_exptl_absorpt_coefficient_mu    0.757
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.921
_exptl_transmission_factor_min   0.895
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details
;
 Flack x determined using 4587 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.001(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         14387
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0632P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    0.879
_reflns_Friedel_fraction_max     0.826
_reflns_number_gt                12315
_reflns_number_total             14387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04103f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7702921--7702926.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7702922
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              90158