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_7705327
_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            'C52 H62 Cl8 Mn N8 O10'
_chemical_formula_weight         1297.63
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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
;
2020-07-12 deposited with the CCDC.	2020-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                77.600(5)
_cell_angle_beta                 85.900(5)
_cell_angle_gamma                69.600(5)
_cell_formula_units_Z            1
_cell_length_a                   9.715(5)
_cell_length_b                   12.840(5)
_cell_length_c                   13.069(5)
_cell_measurement_reflns_used    7868
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.172
_cell_measurement_theta_min      2.177
_cell_volume                     1492.3(11)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_number            15671
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.782
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.596
_diffrn_reflns_theta_min         1.595
_exptl_absorpt_coefficient_mu    0.641
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       prism
_exptl_crystal_F_000             671
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 5965 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.517(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         15671
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0498P)^2^+3.0297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_full    0.905
_reflns_Friedel_fraction_max     0.677
_reflns_number_gt                14637
_reflns_number_total             15671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02734k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7705323--7705327.cif.'
_cod_database_code               7705327
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              18949