Syntheses, structures, and magnetic properties of two series of copper-lanthanide heterometallic coordination polymers based on pyridine-2,3-dicarboxylic acid and succinic acid
Zhang, Ju-Wen; Li, Xiao-Li; Kan, Xiao-Min; Wu, Hao; Liu, Ying; Liu, Bin-Qiu; CrystEngComm 19 (2017) 661–; doi:10.1039/C6CE02353C

data_7227382
_publ_section_title
;
 Syntheses, structures, and magnetic properties of two series of
 copper-lanthanide heterometallic coordination polymers based on
 pyridine-2,3-dicarboxylic acid and succinic acid
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              661
_journal_paper_doi               10.1039/C6CE02353C
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C22 H18 Cu Er2 N2 O18'
_chemical_formula_weight         996.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-09 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                102.8730(10)
_cell_angle_beta                 91.1570(10)
_cell_angle_gamma                101.7660(10)
_cell_formula_units_Z            1
_cell_length_a                   6.5822(4)
_cell_length_b                   8.0601(5)
_cell_length_c                   13.0454(8)
_cell_measurement_reflns_used    2761
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.65
_cell_volume                     658.97(7)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0160
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4959
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    7.203
_exptl_absorpt_correction_T_max  0.6325
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    2.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             473
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0262P)^2^+0.0064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                3019
_reflns_number_total             3294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce02353c2.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227376--7227384.cif.
;
_cod_original_cell_volume        658.96(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7227382