Four new 3D metal-organic frameworks constructed by the asymmetrical pentacarboxylate: gas sorption behaviour and magnetic properties.
Yan, Yang-Tian; Zhang, Wen-Yan; Wu, Yun-Long; Li, Jiang; Xi, Zheng-Ping; Wang, Yao-Yu; Hou, Lei; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15473–15480; doi:10.1039/c6dt02846b

data_7040511
_publ_section_title
;
 Four new 3D metal-organic frameworks constructed by the asymmetrical
 pentacarboxylate: gas sorption behaviour and magnetic properties.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15473
_journal_page_last               15480
_journal_paper_doi               10.1039/c6dt02846b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C23 H9 Cu2 O12'
_chemical_formula_sum            'C23 H9 Cu2 O12'
_chemical_formula_weight         604.38
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/cc1knpyv
_audit_creation_date             2016-08-17
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.07.26 svn.r3321 for OlexSys, GUI svn.r5206)
;
_audit_update_record
;
2016-08-23 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.5085(6)
_cell_length_b                   18.5085(6)
_cell_length_c                   22.9306(11)
_cell_measurement_reflns_used    5011
_cell_measurement_temperature    296
_cell_measurement_theta_max      52.800
_cell_measurement_theta_min      2.757
_cell_volume                     6802.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19853
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        60.190
_diffrn_reflns_theta_max         60.190
_diffrn_reflns_theta_min         2.757
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1113 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.8033.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.885
_exptl_crystal_description       block
_exptl_crystal_F_000             1806
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1880
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0688
_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^)+(0.1733P)^2^+2.8878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2723
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1284
_reflns_number_total             1880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02846b2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
;Adding full bibliography for 7040511--7040514.cif.

 Adding full bibliography for 7040511--7040514.cif.
;
_cod_database_code               7040511
_shelx_estimated_absorpt_t_max   0.867
_shelx_estimated_absorpt_t_min   0.843
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C8-C10
 1.5 with sigma of 0.01
 C10-O3 = C10-O4
 1.25 with sigma of 0.01
 O3-O4
 2.2 with sigma of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O1WB)=Sof(H1WC)=Sof(H1WD)=0.5*(1-FVAR(2))
 Sof(O1WA)=Sof(H1WA)=Sof(H1WB)=0.5*FVAR(2)
 Fixed Sof: H8(0.25) O3(0.25) O4(0.25) C10(0.25)
5.a Riding coordinates:
 O1WA(H1WA,H1WB), C8(H8), O1WB(H1WC,H1WD)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C7(H7), C9(H9)
;
_shelx_res_checksum              14637
_shelx_fab_checksum              86891
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'