Heterometallic 3d-4f Coordination Polymers Based on 1,4,7-Triazacyclononane-1,4,7-triyl-tris(methylenephosphonate).
Su, Yan-Hui; Bao, Song Song; Zheng, Li-Min; Inorganic chemistry 53 (2014) 6042–6047; doi:10.1021/ic500356b

data_4338739
_publ_section_title
;
 Heterometallic 3d-4f Coordination Polymers Based on
 1,4,7-Triazacyclononane-1,4,7-triyl-tris(methylenephosphonate).
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6042
_journal_page_last               6047
_journal_paper_doi               10.1021/ic500356b
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C9 H27 Fe N3 Nd O13 P3, Cl O4, 5(H2 O)'
_chemical_formula_sum            'C9 H37 Cl Fe N3 Nd O22 P3'
_chemical_formula_weight         867.86
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 110.661(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.490(5)
_cell_length_b                   8.866(3)
_cell_length_c                   19.076(6)
_cell_measurement_reflns_used    2663
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.61
_cell_volume                     2767.8(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14075
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.963
_exptl_absorpt_coefficient_mu    2.745
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_description       lamella
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
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_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5148
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3527
_reflns_number_total             5148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500356b_si_002.cif
_cod_data_source_block           FeNd
_cod_depositor_comments
'Adding full bibliography for 4338738--4338740.cif.'
_cod_original_cell_volume        2767.9(15)
_cod_database_code               4338739
_shelx_estimated_absorpt_t_min   0.610
_shelx_estimated_absorpt_t_max   0.853
_shelxl_version_number           2013-4
_shelx_res_checksum              16867
_shelx_hkl_checksum              4518