A new mesoporous coordination polymer: synthesis, structure, and gas adsorption studies
Duan, Jingui; Li, QianQian; Lu, Zhiyong; CrystEngComm 17 (2015) 2087–; doi:10.1039/C5CE00015G

data_7219465
_publ_section_title
;
 A new mesoporous coordination polymer: synthesis, structure, and gas
 adsorption studies
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2087
_journal_paper_doi               10.1039/C5CE00015G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         C26H15CuO5
_chemical_formula_sum            'C26 H15 Cu O5'
_chemical_formula_weight         470.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-23 deposited with the CCDC.
2015-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   33.175(4)
_cell_length_b                   33.175(4)
_cell_length_c                   33.175(4)
_cell_measurement_temperature    223(2)
_cell_volume                     36512(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            121181
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_correction_T_min  0.9464
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constor
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5707
_refine_ls_number_restraints     556
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.1052
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2800P)^2^+1.9990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3358
_refine_ls_wR_factor_ref         0.3554
_reflns_number_gt                5191
_reflns_number_total             5707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00015g2.cif
_cod_data_source_block           im-3s
_cod_depositor_comments          'Adding full bibliography for 7219465.cif.'
_cod_original_cell_volume        36512(7)
_cod_original_sg_symbol_Hall     -I223
_cod_original_sg_symbol_H-M      Im-3
_cod_database_code               7219465