Nine cyanide-bridged bimetallic magnetic chains derived from octacyanomolybdate(v) and lanthanide(iii) building blocks
Tong, Yu-Zhang; Wang, Qing-Lun; Su, Cheng-Yun; Ma, Yue; Ren, Shi; Xu, Gong-Feng; Yang, Guang-Ming; Cheng, Peng; Liao, Dai-Zheng; CrystEngComm 15 (2013) 9906–; doi:10.1039/c3ce41048j

data_7211329
_publ_section_title
;
 Nine cyanide-bridged bimetallic magnetic chains derived from
 octacyanomolybdate(v) and lanthanide(iii) building blocks
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              9906
_journal_paper_doi               10.1039/c3ce41048j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C26 H42 Er Mo N14 O6'
_chemical_formula_weight         909.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.124(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.369(5)
_cell_length_b                   10.983(3)
_cell_length_c                   21.234(4)
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.10
_cell_volume                     3816.7(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.1213
_diffrn_reflns_av_sigmaI/netI    0.0921
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28462
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    2.567
_exptl_absorpt_correction_T_max  0.7481
_exptl_absorpt_correction_T_min  0.6020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1815
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.023
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6510
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0933
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1270P)^2^+42.5795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2325
_refine_ls_wR_factor_ref         0.2534
_reflns_number_gt                4866
_reflns_number_total             6510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41048j.txt
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7211329