Water-induced phase transformation of a CuIIcoordination framework with pyridine-2,5-dicarboxylate and di-2-pyridyl ketone: synchrotron radiation analysis
Llano-Tomé, Francisco; Bazán, Begoña; Urtiaga, M. Karmele; Barandika, Gotzone; Fidalgo-Marijuan, Arkaitz; Fernández de Luis, Roberto; Arriortua, María I.; CrystEngComm 17 (2015) 6346–; doi:10.1039/C5CE01033K

data_7221149
_publ_section_title
;
 Water-induced phase transformation of a CuIIcoordination framework with
 pyridine-2,5-dicarboxylate and di-2-pyridyl ketone: synchrotron radiation
 analysis
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6346
_journal_paper_doi               10.1039/C5CE01033K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C18 H13 Cu1 N3 O6'
_chemical_formula_sum            'C18 H13 Cu N3 O6'
_chemical_formula_weight         430.85
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_update_record
;
2015-04-14 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.4970(5)
_cell_length_b                   19.8283(16)
_cell_length_c                   23.8440(18)
_cell_measurement_temperature    293
_cell_volume                     3544.5(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.827
_exptl_absorpt_coefficient_mu    1.939
_exptl_crystal_density_diffrn    1.6818
_exptl_crystal_density_meas      1.68(5)
_exptl_crystal_F_000             1752
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        40.240
_pd_meas_2theta_range_min        3.500
_pd_meas_number_of_points        3675
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        40.24
_pd_proc_2theta_range_min        3.5
_pd_proc_ls_background_function
'Manual background combined with 15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0502
_pd_proc_ls_prof_wR_expected     0.0229
_pd_proc_ls_prof_wR_factor       0.0650
_refine_ls_goodness_of_fit_all   2.84
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    0
_refine_ls_number_parameters     114
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.1031
_refine_ls_shift/su_max          0.0263
_refine_ls_shift/su_mean         0.0053
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0976
_refine_ls_wR_factor_gt          0.0972
_cod_data_source_file            c5ce01033k2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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 7221148--7221149.cif.
;
_cod_original_cell_volume        3544.5(4)
_cod_original_sg_symbol_Hall     '-P -2xab;-2ybc;-2zac'
_cod_original_formula_sum        'C18 H13 Cu1 N3 O6'
_cod_database_code               7221149