Multifunctional Properties of a 1D Helical Co(II) Coordination Polymer: Toward Single-Ion Magnetic Behavior and Efficient Dye Degradation.
Roy, Manasi; Adhikary, Amit; Mondal, Amit Kumar; Mondal, Raju; ACS omega 3 (2018) 15315–15324; doi:10.1021/acsomega.8b02212

data_4516116
_publ_section_title
;
 Multifunctional Properties of a 1D Helical Co(II) Coordination Polymer:
 Toward Single-Ion Magnetic Behavior and Efficient Dye Degradation.
;
_journal_issue                   11
_journal_name_full               'ACS omega'
_journal_page_first              15315
_journal_page_last               15324
_journal_paper_doi               10.1021/acsomega.8b02212
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C22 H18 Mn N4 O10'
_chemical_formula_weight         553.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5725(6)
_cell_length_b                   11.9171(8)
_cell_length_c                   24.932(2)
_cell_measurement_reflns_used    3963
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.27
_cell_volume                     2249.9(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CMOS APEX-3 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0106
_diffrn_reflns_av_unetI/netI     0.0070
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4890
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_min         1.634
_exptl_absorpt_coefficient_mu    0.656
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       Block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1504P)^2^+2.5796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2481
_reflns_number_total             2571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b02212_si_004.cif
_cod_data_source_block           Mn
_cod_database_code               4516116
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              1700
_shelx_hkl_checksum              83417