Cyanide vs azide "magnetic arm wrestling": MnII-NbIV and MnII-MoIV magnetic coordination polymers with mixed bridging
Handzlik, Gabriela; Kozieł, Marcin; Olejniczak, Anna; Sieklucka, Barbara; Pinkowicz, Dawid; Chem. Commun.  (2017) –; doi:10.1039/C7CC05319C

data_7120518
_publ_section_title
;
 Cyanide vs azide "magnetic arm wrestling": MnII-NbIV and MnII-MoIV
 magnetic coordination polymers with mixed bridging
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC05319C
_journal_year                    2017
_chemical_formula_sum            'C8 H12 Mn2 N12 Nb O5'
_chemical_formula_weight         559.09
_chemical_name_systematic        Mn2NbN3
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-09 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0837(3)
_cell_length_b                   12.0837(3)
_cell_length_c                   13.3147(3)
_cell_measurement_reflns_used    6965
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      3.372
_cell_volume                     1944.16(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'PHOTON50 CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9460
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.632
_diffrn_reflns_theta_min         3.372
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_T_max  0.8190
_exptl_absorpt_correction_T_min  0.5580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_description       prism
_exptl_crystal_F_000             1100
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.867
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1188
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0344
_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^)+19.7916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1133
_reflns_number_total             1188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc05319c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        1944.16(11)
_cod_database_code               7120518
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.555
_shelx_estimated_absorpt_t_max   0.818
_shelx_res_checksum              48350