Effect of temperature and ligand protonation on the electronic ground state in Cu(ii) polymers having unusual secondary interactions: a magnetic and catechol oxidase study.
Saha, Sandeepta; Biswas, Niladri; Sasmal, Ashok; Gómez-García, Carlos J; Garribba, Eugenio; Bauza, Antonio; Frontera, Antonio; Pilet, Guillaume; Rosair, Georgina M.; Mitra, Samiran; Roy Choudhury, Chirantan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16102–16118; doi:10.1039/c8dt02417k

data_7047580
_publ_section_title
;
 Effect of temperature and ligand protonation on the electronic ground
 state in Cu(ii) polymers having unusual secondary interactions: a
 magnetic and catechol oxidase study.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16102
_journal_page_last               16118
_journal_paper_doi               10.1039/c8dt02417k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C8 H60 B40 Cd3 Cl2 O14 P4'
_chemical_formula_sum            'C8 H60 B40 Cd3 Cl2 O14 P4'
_chemical_formula_weight         1344.94
_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   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-13 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                106.839(4)
_cell_angle_beta                 95.487(4)
_cell_angle_gamma                92.549(4)
_cell_formula_units_Z            1
_cell_length_a                   7.3508(18)
_cell_length_b                   10.847(3)
_cell_length_c                   16.600(4)
_cell_measurement_reflns_used    4369
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.58
_cell_volume                     1257.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXLe'
_computing_publication_material  'Bruker SHELXLe'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19740
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         2.581
_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.692331
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       plate
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         9.319
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0526
_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^)+(0.1060P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5358
_reflns_number_total             6120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02417k2.cif
_cod_data_source_block           oe407
_cod_depositor_comments
'Adding full bibliography for 7047580--7047581.cif.'
_cod_database_code               7047580
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              80043