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_7220848
_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            'C62 H52 Cu5 N2 O24'
_chemical_formula_weight         1526.75
_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                99.99(3)
_cell_angle_beta                 96.00(3)
_cell_angle_gamma                91.29(3)
_cell_formula_units_Z            1
_cell_length_a                   12.079(2)
_cell_length_b                   12.382(3)
_cell_length_c                   12.568(3)
_cell_measurement_temperature    223(2)
_cell_volume                     1839.5(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_laue_measured_fraction_full 0.958
_diffrn_reflns_laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12526
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.655
_exptl_absorpt_coefficient_mu    1.493
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       block
_exptl_crystal_F_000             775
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_platon_squeeze_details
;
two molcules of disordeded DMA
two molcules of disordeded water
one molcules of disordeded EtOH
;
_refine_diff_density_max         0.901
_refine_diff_density_min         -2.568
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6363
_refine_ls_number_restraints     694
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1779P)^2^+6.4051P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2757
_refine_ls_wR_factor_ref         0.3012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4193
_reflns_number_total             6363
_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_database_code               7220848
_shelx_estimated_absorpt_t_min   0.807
_shelx_estimated_absorpt_t_max   0.903
_shelxl_version_number           2013-2
_shelx_res_checksum              32033