Self-assembled copper(ii) metallacycles derived from asymmetric Schiff base ligands: efficient hosts for ADP/ATP in phosphate buffer.
Kumar, Amit; Pandey, Rampal; Kumar, Ashish; Gupta, Rakesh Kumar; Dubey, Mrigendra; Mohammed, Akbar; Mobin, Shaikh M.; Pandey, Daya Shankar; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17152–17165; doi:10.1039/c5dt01433f

data_7036304
_publ_section_title
;
 Self-assembled copper(ii) metallacycles derived from asymmetric Schiff
 base ligands: efficient hosts for ADP/ATP in phosphate buffer.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17152
_journal_page_last               17165
_journal_paper_doi               10.1039/c5dt01433f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C84 H88 Cu4 N8 O8'
_chemical_formula_sum            'C84 H88 Cu4 N8 O8'
_chemical_formula_weight         1591.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-C 2yc (x+z,y,-x)'
_symmetry_space_group_name_H-M   'C 1 2/c 1 (c,b,-a+c)'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-25 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.063(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.1303(8)
_cell_length_b                   15.5125(3)
_cell_length_c                   40.2602(13)
_cell_measurement_temperature    293(2)
_cell_volume                     16502.3(8)
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            50879
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.593
_diffrn_reflns_theta_min         3.701
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             6624
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.724
_exptl_transmission_factor_min   0.647
_platon_squeeze_details
;
;
_refine_diff_density_max         1.500
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         16174
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0916
_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^)+(0.1760P)^2^+24.8539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2731
_refine_ls_wR_factor_ref         0.2955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12029
_reflns_number_total             16174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01433f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7036303--7036304.cif.'
_cod_original_sg_symbol_Hall     '-I 2ya'
_cod_original_sg_symbol_H-M      'I 1 2/a 1'
_cod_database_code               7036304
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.602
_shelx_estimated_absorpt_t_max   0.738
_shelx_res_checksum              16913