Topological modulation of the porous structure of a coordination polymer constructed from a flexible building block via framework‒guest interaction during self-assembly
Masuya-Suzuki, Atsuko; Matsubara, Nozomi; Karashimada, Ryunosuke; Hoshino, Hitoshi; Iki, Nobuhiko; CrystEngComm 18 (2016) 872–; doi:10.1039/C5CE01804H

data_7223899
_publ_section_title
;
 Topological modulation of the porous structure of a coordination polymer
 constructed from a flexible building block via framework--guest
 interaction during self-assembly
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              872
_journal_paper_doi               10.1039/C5CE01804H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C30.33 H36.53 N7 O12.5 Sm'
_chemical_formula_weight         849.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-09 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   25.758(4)
_cell_length_b                   25.758(4)
_cell_length_c                   30.055(4)
_cell_measurement_reflns_used    2561
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.27
_cell_volume                     17269(4)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_sigmaI/netI    0.1164
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            33105
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.9017
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7732
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8782
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                4602
_reflns_number_total             8782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01804h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7223898--7223899.cif.'
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C30.33 H36.53 N7 O12.50 Sm'
_cod_database_code               7223899