Interpenetrated Frameworks with Anisotropic Pore Structures from a Tetrahedral Pyridine Ligand
Geyer, Florian L.; Rominger, Frank; Vogtland, Maximilian; Bunz, Uwe H. F.; Crystal Growth & Design 15 (2015) 3539–; doi:10.1021/acs.cgd.5b00719

data_4513235
_publ_section_title
;
 Interpenetrated Frameworks with Anisotropic Pore Structures from a
 Tetrahedral Pyridine Ligand
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3539
_journal_paper_doi               10.1021/acs.cgd.5b00719
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C120 H88 Cu4 N8 O16 Si2'
_chemical_formula_weight         2208.32
_chemical_name_common            '1*Cu(OAc)2 in manuscript'
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                111.924(4)
_cell_angle_beta                 92.824(5)
_cell_angle_gamma                94.973(5)
_cell_formula_units_Z            2
_cell_length_a                   18.695(3)
_cell_length_b                   20.122(3)
_cell_length_c                   21.068(4)
_cell_measurement_reflns_used    1934
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16.82
_cell_measurement_theta_min      2.28
_cell_volume                     7296(2)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.351
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1461
_diffrn_reflns_av_unetI/netI     0.1998
_diffrn_reflns_laue_measured_fraction_full 0.351
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29637
_diffrn_reflns_point_group_measured_fraction_full 0.351
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         17.527
_diffrn_reflns_theta_min         1.046
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.7635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         9284
_refine_ls_number_restraints     2248
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.2041
_refine_ls_R_factor_gt           0.1051
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1715P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2685
_refine_ls_wR_factor_ref         0.3275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4232
_reflns_number_total             9284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00719_si_002.cif
_cod_data_source_block           fge17_sq
_cod_depositor_comments
'Adding full bibliography for 4513232--4513239.cif.'
_cod_database_code               4513235
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.962
_shelxl_version_number           2014-3
_shelx_res_checksum              64574
_shelx_hkl_checksum              25905
_shelx_fab_checksum              91747