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_7701363
_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 H60 Cl2 Mn N8 O10, C6 N O2, C H Cl3'
_chemical_formula_sum            'C65 H61 Cl5 Mn N9 O12'
_chemical_formula_weight         1392.41
_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                   23.669(2)
_cell_length_b                   26.279(2)
_cell_length_c                   10.8841(10)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.14
_cell_measurement_theta_min      4.10
_cell_volume                     6769.9(10)
_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 0.985
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            38299
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.834
_diffrn_reflns_theta_min         3.735
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    3.952
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       Block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.425
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6174
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0786
_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^)+(0.1577P)^2^+10.5137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2417
_refine_ls_wR_factor_ref         0.2520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5431
_reflns_number_total             6174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03765a2.cif
_cod_data_source_block           1_TCM_oNT
_cod_original_cell_volume        6769.7(10)
_cod_database_code               7701363
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.693
_shelx_estimated_absorpt_t_max   0.797
_shelx_res_checksum              21412