Copper(II)‒lanthanide(III) coordination polymers constructed from pyridine-2,5-dicarboxylic acid: Preparation, crystal structure and photoluminescence
Xia, Zheng-Qiang; Wei, Qing; Chen, San-Ping; Feng, Xin-Ming; Xie, Gang; Qiao, Cheng-Fang; Zhang, Guo-Chun; Gao, Sheng-Li; Journal of Solid State Chemistry 197 (2013) 489–498; doi:10.1016/j.jssc.2012.08.028

data_1562826
_publ_section_title
;
 Copper(II)--lanthanide(III) coordination polymers constructed from
 pyridine-2,5-dicarboxylic acid: Preparation, crystal structure and
 photoluminescence
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              489
_journal_page_last               498
_journal_paper_doi               10.1016/j.jssc.2012.08.028
_journal_volume                  197
_journal_year                    2013
_chemical_formula_moiety         'C42 H44 Cu3 N6 O37 Pr2, 4(H2 O)'
_chemical_formula_sum            'C42 H52 Cu3 N6 O41 Pr2'
_chemical_formula_weight         1769.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                77.0230(10)
_cell_angle_beta                 84.6130(10)
_cell_angle_gamma                79.4350(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4898(5)
_cell_length_b                   13.8229(9)
_cell_length_c                   28.8356(19)
_cell_measurement_reflns_used    2783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.90
_cell_volume                     2855.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14402
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.893
_exptl_absorpt_correction_T_max  0.577
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_meas      2.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1758
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         9882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.140
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0000P)^2^+0.9444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                5829
_reflns_number_total             9882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-197-489.cif
_cod_data_source_block           3048
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     ' -P 1'
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1562826