A copper(ii)-dipicolylamine-coumarin sensor for maltosyltransferase assay.
Lee, Wei-Li; Hsu, Tse-Wei; Hung, Wei-Cheng; Fang, Jim-Min; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8026–8029; doi:10.1039/c9dt01339c

data_7049874
_publ_section_title
;
 A copper(ii)-dipicolylamine-coumarin sensor for maltosyltransferase
 assay.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8026
_journal_page_last               8029
_journal_paper_doi               10.1039/c9dt01339c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C48 H46 Cu2 N8 O12'
_chemical_formula_weight         1054.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-01 deposited with the CCDC.    2019-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                118.519(3)
_cell_angle_beta                 96.302(3)
_cell_angle_gamma                110.063(3)
_cell_formula_units_Z            1
_cell_length_a                   11.7538(10)
_cell_length_b                   12.8198(12)
_cell_length_c                   13.1515(12)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      3.10
_cell_volume                     1543.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41650
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.465
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: H2O/MeOH'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0869P)^2^+5.6056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4724
_reflns_number_total             5378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01339c2.cif
_cod_data_source_block           dog
_cod_depositor_comments          'Adding full bibliography for 7049874.cif.'
_cod_original_cell_volume        1543.1(2)
_cod_database_code               7049874
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.6538
_shelx_estimated_absorpt_t_max   0.7454
_shelx_res_checksum              98086
_shelx_fab_checksum              99720