Synthesis and characterization of a novel copper carboxylate complex and a copper complex-coated polyether sulfone membrane for the efficient degradation of methylene blue dye under UV irradiation: single crystal X-ray structure of the copper carboxylate complex.
Dhir, Rupy; Shah, Bulle; Singh, Ajnesh; Singh, Narinder; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8346–8356; doi:10.1039/d5dt00663e

data_7718422
_publ_section_title
;
 Synthesis and characterization of a novel copper carboxylate complex and
 a copper complex-coated polyether sulfone membrane for the efficient
 degradation of methylene blue dye under UV irradiation: single crystal
 X-ray structure of the copper carboxylate complex.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8346
_journal_page_last               8356
_journal_paper_doi               10.1039/d5dt00663e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'4(Br), 2(C28 H28 Br1.79 Cu2 N4.21 O8.64), 2(Cu H6 N2 O9), 2(H O0.5)'
_chemical_formula_sum            'C56 H70 Br7.58 Cu6 N12.42 O36.28'
_chemical_formula_weight         2484.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2m1tzh
_audit_creation_date             2025-02-12
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_audit_update_record
;
2025-02-22 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.766(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.0204(5)
_cell_length_b                   16.7422(5)
_cell_length_c                   14.6331(4)
_cell_measurement_reflns_used    4562
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.411
_cell_measurement_theta_min      3.236
_cell_volume                     4167.9(2)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_computing_structure_solution
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13654
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.24
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.225
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2445
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.844
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4213
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+3.4036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                3075
_reflns_number_total             4213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5dt00663e2.cif
_cod_data_source_block           aj1
_cod_depositor_comments          'Adding full bibliography for 7718422.cif.'
_cod_database_code               7718422
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N4-O11 = N4-O12 = N4-O13
 1.22 with sigma of 0.007
3. Others
 Sof(N4)=Sof(O11)=Sof(O12)=Sof(O13)=0.5*(1-FVAR(2))
 Sof(Br4)=0.5*FVAR(2)
 Fixed Sof: O1W(0.25) H1A(0.5)
4.a Riding coordinates:
 O8(H8A,H8B), O9(H9C), O10(H10A), O1W(H1A)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
;