Tuneable solvent adsorption and exchange by 1D bispidine-based Mn(II) coordination polymers <i>via</i> ligand design.
Lippi, Martina; Caputo, Josefina; Meneghetti, Fiorella; Castellano, Carlo; Martí-Rujas, Javier; Cametti, Massimo; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13420–13429; doi:10.1039/d0dt02734k

data_7705325
_publ_section_title
;
 Tuneable solvent adsorption and exchange by 1D bispidine-based Mn(II)
 coordination polymers <i>via</i> ligand design.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13420
_journal_page_last               13429
_journal_paper_doi               10.1039/d0dt02734k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C74 H76 Cl8 Mn N10 O16'
_chemical_formula_weight         1699.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-07-15 deposited with the CCDC.	2020-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                102.7850(10)
_cell_angle_beta                 111.7700(10)
_cell_angle_gamma                102.8200(10)
_cell_formula_units_Z            1
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_cell_length_b                   13.03390(10)
_cell_length_c                   13.95310(10)
_cell_measurement_reflns_used    34383
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.530825185
_cell_measurement_theta_min      1.93864113246
_cell_volume                     1941.32(4)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.711
_diffrn_measurement_device_type  'CCD Pilatus 6M-Dectris'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.854
_diffrn_reflns_Laue_measured_fraction_max 0.711
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50661
_diffrn_reflns_point_group_measured_fraction_full 0.854
_diffrn_reflns_point_group_measured_fraction_max 0.711
_diffrn_reflns_theta_full        29.731
_diffrn_reflns_theta_max         33.747
_diffrn_reflns_theta_min         1.978
_diffrn_source                   'ALBA-Cells, Barcelona, Catalonia, Spain'
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       Block
_exptl_crystal_F_000             879
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_size_rad          0.060
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.201(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0790
_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^)+(0.1271P)^2^+2.7351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6767
_reflns_number_total             7028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02734k2.cif
_cod_data_source_block           L5NBTCM
_cod_depositor_comments
'Adding full bibliography for 7705323--7705327.cif.'
_cod_original_cell_volume        1941.32(3)
_cod_database_code               7705325
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              95718