Cu- and Ag-Based Metal‒Organic Frameworks with 4-Pyranone-2,6-dicarboxylic Acid: Syntheses, Crystal Structures, and Dielectric Properties
Qu, Bo-Tao; Lai, Jian-Cheng; Liu, Sheng; Liu, Feng; Gao, Yan-Dong; You, Xiao-Zeng; Crystal Growth & Design 15 (2015) 1707–; doi:10.1021/cg501706t

data_4512817
_publ_section_title
;
 Cu- and Ag-Based Metal--Organic Frameworks with
 4-Pyranone-2,6-dicarboxylic Acid: Syntheses, Crystal Structures, and
 Dielectric Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1707
_journal_paper_doi               10.1021/cg501706t
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety
'C7 H2 Cu O6,  0.16(C4 H6 N2),  0.68(C2 H3 N)'
_chemical_formula_sum            'C9 H5 Cu N O6'
_chemical_formula_weight         286.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.530(5)
_cell_length_b                   11.280(6)
_cell_length_c                   13.917(6)
_cell_measurement_reflns_used    5450
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.502
_cell_measurement_theta_min      2.404
_cell_volume                     1234.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10638
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+1.6201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                2428
_reflns_number_total             2849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501706t_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 4512817--4512819.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4512817