Unique (3,9)-connected porous coordination polymers constructed by tripodal ligands with bent arms
Shen, Jian-Qiang; Wei, Yong-Sheng; Liao, Pei-Qin; Lin, Rui-Biao; Zhou, Dong-Dong; Zhang, Jie-Peng; Chen, Xiao-Ming; CrystEngComm 18 (2016) 4115–; doi:10.1039/C5CE02487K

data_7223983
_publ_section_title
;
 Unique (3,9)-connected porous coordination polymers constructed by
 tripodal ligands with bent arms
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4115
_journal_paper_doi               10.1039/C5CE02487K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '0.08(C864 H516 Co36 N360 O12)'
_chemical_formula_sum            'C72 H43 Co3 N30 O'
_chemical_formula_weight         1521.15
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-02-05
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-12-18 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   27.3444(8)
_cell_length_b                   27.3444(8)
_cell_length_c                   71.115(2)
_cell_measurement_reflns_used    34757
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      2.991
_cell_volume                     46050(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'R-AXIS SPIDER'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       92
_diffrn_reflns_limit_l_min       -88
_diffrn_reflns_number            59766
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.991
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.9657
_exptl_absorpt_correction_T_min  0.9491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    0.658
_exptl_crystal_description       Block
_exptl_crystal_F_000             9288
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.693
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         11698
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1857P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2478
_refine_ls_wR_factor_ref         0.2902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6840
_reflns_number_total             11698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02487k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7223981--7223983.cif.'
_cod_original_cell_volume        46050(3)
_cod_database_code               7223983
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.949
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23') \\sim Ueq, Uanis(C22')
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20') \\sim Ueq, Uanis(C19') \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C19')=Sof(H19')=Sof(C20')=Sof(H20')=Sof(C22')=Sof(H22')=Sof(C23')=
 Sof(H23')=1-FVAR(1)
 Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 O1(H1)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C19(H19), C20(H20), C22(H22), C23(H23), C19'(H19'),
 C20'(H20'), C22'(H22'), C23'(H23')
;
_shelx_res_checksum              88594
_shelx_fab_checksum              93955
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'