Two solvent-dependent porous coordination polymers with ‒OH decorated ligands: unusual non-crystallographic net andfshtopology
Duan, Jingui; Higuchi, Masakazu; Zou, Changchang; Jin, Wanqin; Kitagawa, Susumu; CrystEngComm 17 (2015) 5609–; doi:10.1039/C5CE00762C

data_7220847
_publ_section_title
;
 Two solvent-dependent porous coordination polymers with --OH decorated
 ligands: unusual non-crystallographic net andfshtopology
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5609
_journal_paper_doi               10.1039/C5CE00762C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C108 H72 Cu6 O42'
_chemical_formula_weight         2422.89
_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   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-22 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                119.76(3)
_cell_angle_beta                 93.50(3)
_cell_angle_gamma                92.99(3)
_cell_formula_units_Z            2
_cell_length_a                   22.777(5)
_cell_length_b                   25.033(5)
_cell_length_c                   25.074(5)
_cell_measurement_temperature    223(2)
_cell_volume                     12332(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.824
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_laue_measured_fraction_full 0.824
_diffrn_reflns_laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63655
_diffrn_reflns_point_group_measured_fraction_full 0.824
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         3.008
_exptl_absorpt_coefficient_mu    0.547
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.653
_exptl_crystal_description       block
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
ten molcules of disordeded DMA
four molcules of disordeded EtOH
;
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         36795
_refine_ls_number_restraints     2423
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0975
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1546P)^2^+1.1000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2626
_refine_ls_wR_factor_ref         0.2959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20944
_reflns_number_total             36795
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00762c2.cif
_cod_data_source_block           as
_cod_depositor_comments
'Adding full bibliography for 7220847--7220848.cif.'
_cod_original_cell_volume        12331(5)
_cod_database_code               7220847
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           2013-2
_shelx_res_checksum              55129