The synthesis, crystal structure and magnetic properties of a one-dimensional terbium(III)‒octacyanidomolybdate(V) assembly
Shen, Hong; Acta Crystallographica Section C 70 (2014) 1169–1173; doi:10.1107/S2053229614024085

data_2019740
_publ_section_title
;
 The synthesis, crystal structure and magnetic properties of a
 one-dimensional terbium(III)--octacyanidomolybdate(V) assembly
;
_journal_coeditor_code           OV3054
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1169
_journal_page_last               1173
_journal_paper_doi               10.1107/S2053229614024085
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Mo Tb (C N)8 (C16 H16 N2)2 (C3 H7 N O) (H2 O)] , 4.5H2 O'
_chemical_formula_moiety         '2(C43 H41 Mo N13 O2 Tb), 9(H2 O)'
_chemical_formula_sum            'C86 H100 Mo2 N26 O13 Tb2'
_chemical_formula_weight         2215.63
_chemical_name_systematic
'Poly[[aquadi-\m-cyanido-\k^4^<i>C</i>:<i>N</i>-hexacyanido-\k^6^<i>C</i>-(dimethylformamide-\k<i>O</i>)bis(3,4,7,8-tetramethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')terbium(III)molybdate(V)] 4.5-hydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL2013
_cell_angle_alpha                90
_cell_angle_beta                 96.671(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.7649(14)
_cell_length_b                   13.474(2)
_cell_length_c                   21.0984(12)
_cell_measurement_reflns_used    4723
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.09
_cell_measurement_theta_min      2.17
_cell_volume                     4733.7(9)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXL2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25037
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.109
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.878
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.07P)^2^+1.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                6573
_reflns_number_total             9290
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3054sup1.cf
_cod_data_source_block           I
_cod_database_code               2019740
_cod_database_fobs_code          2019740
_shelx_estimated_absorpt_t_min   0.714
_shelx_estimated_absorpt_t_max   0.761
_shelx_hkl_checksum              88092
_shelx_res_checksum              97689
_shelxl_version_number           20.13