Synthesis and structural characterization of six Cu(ii)-based coordination polymers using the thermally tunable 1,2,3,4-cyclobutanetetracarboxylic acid
Díaz-Gallifa, P.; Fabelo, O.; Pasán, J.; Cañadillas-Delgado, L.; Ramírez, M. A.; Gallardo, A. G.; Ruiz-Pérez, C.; CrystEngComm 17 (2015) 5081–; doi:10.1039/C5CE00326A

data_7220565
_publ_section_title
;
 Synthesis and structural characterization of six Cu(ii)-based
 coordination polymers using the thermally tunable
 1,2,3,4-cyclobutanetetracarboxylic acid
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5081
_journal_paper_doi               10.1039/C5CE00326A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C4 H2 Cu O6'
_chemical_formula_weight         209.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-06 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.9815(5)
_cell_length_b                   14.4504(6)
_cell_length_c                   10.2757(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1185.16(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2658
_diffrn_reflns_theta_full        73.55
_diffrn_reflns_theta_max         73.55
_diffrn_reflns_theta_min         6.13
_exptl_absorpt_coefficient_mu    5.167
_exptl_absorpt_correction_T_max  0.5229
_exptl_absorpt_correction_T_min  0.4820
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.1000
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0971P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                931
_reflns_number_total             1161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00326a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220563--7220567.cif.
;
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               7220565
_exptl_absorpt_correction_t_ave  0.5027