A novel self-assembled Na{Cu<sub>12</sub>Zn<sub>4</sub>} multifunctional material: first report of a discrete coordination compound for detection of Ca<sup>2+</sup> ions and selective adsorption of cationic dyes in water.
Iman, Khushboo; Shahid, M.; Ahmad, Musheer; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3423–3433; doi:10.1039/c9dt04461b

data_7703509
_publ_section_title
;
 A novel self-assembled Na{Cu<sub>12</sub>Zn<sub>4</sub>} multifunctional
 material: first report of a discrete coordination compound for detection
 of Ca<sup>2+</sup> ions and selective adsorption of cationic dyes in
 water.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3423
_journal_page_last               3433
_journal_paper_doi               10.1039/c9dt04461b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C88 H192 Cu12 N16 O56 Zn4, 8(Cl O4), Na, Na O, 16(H2 O), 10(O)'
_chemical_formula_sum            'C88 H224 Cl8 Cu12 N16 Na2 O115 Zn4'
_chemical_formula_weight         4700.53
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_symmetry_Int_Tables_number      85
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-02-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-07 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.6838(10)
_cell_length_b                   26.6838(10)
_cell_length_c                   12.9979(7)
_cell_measurement_reflns_used    9394
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.67
_cell_volume                     9254.8(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9950
_diffrn_measured_fraction_theta_max 0.9950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            149173
_diffrn_reflns_theta_full        28.2969
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    2.085
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1618 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8459.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.6866
_exptl_crystal_description       block
_exptl_crystal_F_000             4835.9750
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.9629
_refine_diff_density_min         -1.6301
_refine_diff_density_rms         0.2202
_refine_ls_d_res_high            0.7497
_refine_ls_d_res_low             8.7905
_refine_ls_goodness_of_fit_ref   1.1326
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    93
_refine_ls_number_parameters     602
_refine_ls_number_reflns         11474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1326
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1056P)^2^+53.1724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.2098
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              35
_reflns_limit_h_min              0
_reflns_limit_k_max              35
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                8822
_reflns_number_total             11474
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9dt04461b1.cif
_cod_data_source_block           i15
_cod_depositor_comments          'Adding full bibliography for 7703509.cif.'
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               7703509
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O23(0.5) H23a(0.5) H23b(0.5) O25(0.75) O26(0.5) H26a(0.5)
 H26b(0.5) O27(0.5) H27a(0.5) H27b(0.5) O28(0.5) H28a(0.5) H28b(0.5) O29(0.5)
 O30(0.5) O32(0.5) O25A(0.25)
3.a Free rotating group:
 O23(H23a,H23b,O24,H24a,H24b), O26(H26a,H26b,O27,H27a,H27b,O28,H28a,H28b),
 O31(H31a,H31b)
3.b Ternary CH refined with riding coordinates:
 N1(H1a), N2(H2a), N3(H3), N4(H4a)
3.c Secondary CH2 refined with riding coordinates:
 C1(H1b,H1c), C3(H3a,H3b), C4(H4b,H4c), C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b),
 C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b), C12(H12a,H12b), C14(H14a,H14b),
 C15(H15a,H15b), C16(H16a,H16b), C17(H17a,H17b), C18(H18a,H18b), C20(H20a,H20b),
  C21(H21a,H21b), C22(H22a,H22b)
3.d Tetrahedral OH refined with riding coordinates:
 O5(H5)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O4(H4), O7(H7), O8(H8), O10(H10), O11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'