Combined structural and theoretical investigation on differently substituted bispidine ligands: predicting the properties of their corresponding coordination polymers.
Lippi, Martina; Caputo, Josefina; Famulari, Antonino; Sacchetti, Alessandro; Castellano, Carlo; Meneghetti, Fiorella; Martí-Rujas, Javier; Cametti, Massimo; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5965–5973; doi:10.1039/d0dt00799d

data_7704064
_publ_section_title
;
 Combined structural and theoretical investigation on differently
 substituted bispidine ligands: predicting the properties of their
 corresponding coordination polymers.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5965
_journal_page_last               5973
_journal_paper_doi               10.1039/d0dt00799d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C28 H34 N4 O5'
_chemical_formula_weight         506.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-07 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2923(19)
_cell_length_b                   16.814(3)
_cell_length_c                   9.4272(19)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      31.675
_cell_measurement_theta_min      2.381
_cell_volume                     1336.4(6)
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14015
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.674
_diffrn_reflns_theta_min         2.381
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blu
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 3009 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7970
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0553P)^2^+0.3617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1274
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.839
_reflns_number_gt                7235
_reflns_number_total             7970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00799d2.cif
_cod_data_source_block           JC1_L3
_cod_depositor_comments
'Adding full bibliography for 7704064--7704069.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7704064
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              51512