Unprecedented NaI‒CuII‒LnIII heterometallic coordination polymers based on 3,5-pyrazoledicarboxylate with both infinite cationic and anionic chains
Wang, Yan; Song, You; Pan, Zhao-Rui; Shen, Ying-Zhong; Hu, Zheng; Guo, Zi-Jian; Zheng, He-Gen; Dalton Transactions  (2008) 5588–5592; doi:10.1039/b808180h

data_7004507
_publ_section_title
;
 Unprecedented NaI--CuII--LnIII heterometallic coordination polymers
 based on 3,5-pyrazoledicarboxylate with both infinite cationic and
 anionic chains
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              5588
_journal_page_last               5592
_journal_paper_doi               10.1039/b808180h
_journal_year                    2008
_chemical_formula_moiety
'2(C10 H12 Cu N4 Nd O13), 2(H8 Na O4), 3(H2 O)'
_chemical_formula_sum            'C20 H46 Cu2 N8 Na2 Nd2 O37'
_chemical_formula_weight         1452.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-06-30 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.42(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.542(10)
_cell_length_b                   13.429(10)
_cell_length_c                   13.701(10)
_cell_measurement_temperature    293(2)
_cell_volume                     4511(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13184
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0284P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                4025
_reflns_number_total             4901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808180h.txt
_cod_data_source_block           251029bm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4512(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7004507