Ab Initio Powder X-Ray Diffraction Structural Analysis of Bispidine Based 1D Coordination Polymer: Insight into their Guest Responsive Behaviour.
Lippi, Martina; Cametti, Massimo; Marti-Rujas, Javier; Dalton Transactions  (2019) –; doi:10.1039/C9DT03765A

data_7701364
_publ_section_title
;
 Ab Initio Powder X-Ray Diffraction Structural Analysis of Bispidine Based
 1D Coordination Polymer: Insight into their Guest Responsive Behaviour.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03765A
_journal_year                    2019
_chemical_formula_moiety         'C58 H62 Cl2 Mn N8 O10, C7 H7 Cl, C H Cl2'
_chemical_formula_sum            'C66 H70 Cl5 Mn N8 O10'
_chemical_formula_weight         1367.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-10-09 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6584(19)
_cell_length_b                   26.203(2)
_cell_length_c                   10.5621(7)
_cell_measurement_reflns_used    3952
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      63.00
_cell_measurement_theta_min      5.62
_cell_volume                     6547.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_number            5636
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        66.278
_diffrn_reflns_theta_max         66.278
_diffrn_reflns_theta_min         5.615
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.044
_exptl_absorpt_correction_T_max  0.4554
_exptl_absorpt_correction_T_min  0.2152
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
'Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56 cubic fit to sin(theta)/lambda - 24 parameters'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       Block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5636
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1888P)^2^+12.3355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2955
_refine_ls_wR_factor_ref         0.3260
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3604
_reflns_number_total             5636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03765a2.cif
_cod_data_source_block           1_TCM_p_Cl_Tol
_cod_database_code               7701364
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.688
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              30670