A new {Cu3–Gd2} cluster as a two-in-one functional material with unique topology acting as a refrigerant and adsorbent for cationic dye
Qasem, Khalil M. A.; Khan, Shabnam; Fitta, Magdalena; Akhtar, Muhammad Nadeem; AlDamen, Murad A.; Shahid, M.; Saleh, Hatem A. M.; Ahmad, Musheer; CrystEngComm  (2022) –; doi:10.1039/D2CE00795A

data_7245181
_publ_section_title
;
 A new {Cu3--Gd2} cluster as a two-in-one functional material with unique
 topology acting as a refrigerant and adsorbent for cationic dye
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00795A
_journal_year                    2022
_chemical_formula_moiety         'C34 H64 Cu3 Gd2 N4 O24, 3(H2 O)'
_chemical_formula_sum            'C34 H70 Cu3 Gd2 N4 O27'
_chemical_formula_weight         1472.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-06 deposited with the CCDC.	2022-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.8720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9919(4)
_cell_length_b                   18.7337(6)
_cell_length_c                   13.0670(4)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.28
_cell_volume                     2777.73(15)
_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 0.9982
_diffrn_measured_fraction_theta_max 0.9982
_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  0.0593
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43485
_diffrn_reflns_theta_full        25.0475
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    3.566
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.7599
_exptl_crystal_description       block
_exptl_crystal_F_000             1469.2446
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.6164
_refine_diff_density_min         -0.6114
_refine_diff_density_rms         0.1329
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             7.2704
_refine_ls_goodness_of_fit_ref   1.0554
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    49
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0554
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.0228
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+6.1477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -14
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -8
_reflns_number_gt                4364
_reflns_number_total             4918
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2ce00795a2.cif
_cod_data_source_block           KQ94_0m_a
_cod_database_code               7245181
_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 C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O13(0.5) H13d(0.5) H13e(0.5) H13d(0.5) H13e(0.5)
3.a Free rotating group:
 O13(H13d,H13e), O17(H17d,H17e)
3.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2a)
3.c Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b),
 C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b)
3.d Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C17(H17a,H17b,H17c), C13(H13a,H13b,H13c)
;
_olex2_submission_special_instructions 'No special instructions were received'