High-pressure single-crystal XRD and magnetic study of a octacyanoniobate-based magnetic sponge
Pinkowicz, Dawid; Kurpiewska, Katarzyna; Lewiński, Krzysztof; Bałanda, Maria; Mihalik, Marian; Zentková, Maria; Sieklucka, Barbara; CrystEngComm 14 (2012) 5224–; doi:10.1039/c2ce25387a

data_7208292
_publ_section_title
;
 High-pressure single-crystal XRD and magnetic study of a
 octacyanoniobate-based magnetic sponge
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5224
_journal_paper_doi               10.1039/c2ce25387a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C12 H4 Mn2 N10 Nb O6'
_chemical_formula_weight         587.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2012-03-01T13:53:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.71(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.411(5)
_cell_length_b                   15.2090(18)
_cell_length_c                   14.1301(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2106.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.566
_diffrn_measured_fraction_theta_max 0.566
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.104
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2478
_diffrn_reflns_theta_full        15
_diffrn_reflns_theta_max         15
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0005(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         487
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.07
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1249P)^2^+117.2190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1926
_reflns_number_gt                415
_reflns_number_total             487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25387a.txt
_cod_data_source_block           P_pressure
_cod_original_cell_volume        2106.3(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7208292