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_7047581
_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         '2(C2 H12 B10 O2 P), Co O6'
_chemical_formula_sum            'C4 H24 B20 Co O10 P2'
_chemical_formula_weight         569.30
_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'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 91.21(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.184(2)
_cell_length_b                   7.4350(15)
_cell_length_c                   17.041(3)
_cell_measurement_reflns_used    649
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_cell_volume                     1416.7(5)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'M2DM bruker'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'PILATUS DECTRIS 6M'
_diffrn_measurement_method       'Phi scan''
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.799890
_diffrn_reflns_av_R_equivalents  0.1602
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20920
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.725
_diffrn_reflns_theta_min         1.195
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       plates
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1887
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0868
_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^)+(0.1486P)^2^+4.9980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2434
_refine_ls_wR_factor_ref         0.2473
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1723
_reflns_number_total             1887
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02417k2.cif
_cod_data_source_block           oe361-co_2
_cod_depositor_comments
'Adding full bibliography for 7047580--7047581.cif.'
_cod_database_code               7047581
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              53275