A series of 2D and 3D metal‒organic frameworks based on different polycarboxylate anions and a flexible 2,2′-bis(1H-imidazolyl)ether ligand
Zhang, Lai-Ping; Yang, Jin; Ma, Jian-Fang; Jia, Zhi-Fang; Xie, Yun-Peng; Wei, Guo-Hua; CrystEngComm 10 (2008) 1410–; doi:10.1039/b804578j

data_7202111
_publ_section_title
;
 A series of 2D and 3D metal--organic frameworks based on different
 polycarboxylate anions and a flexible
 2,2&#x2032;-bis(1H-imidazolyl)ether ligand
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1410
_journal_paper_doi               10.1039/b804578j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C18 H18 Cu N4 O5'
_chemical_formula_sum            'C18 H18 Cu N4 O5'
_chemical_formula_weight         433.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.241(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.352(5)
_cell_length_b                   12.761(5)
_cell_length_c                   14.229(6)
_cell_measurement_reflns_used    4273
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1864.7(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17781
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi,T (1995) Program for absorption correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.165
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+3.1273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                3041
_reflns_number_total             4273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804578j.txt
_cod_data_source_block           Compound-3
_cod_original_cell_volume        1864.7(15)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7202111