Cross-linking of cyanide magnetic coordination polymers by rational insertion of formate, cyanide or azide.
Handzlik, Gabriela; Sieklucka, Barbara; Pinkowicz, Dawid; Dalton transactions (Cambridge, England : 2003) 47 (2018) 11888–11894; doi:10.1039/c8dt01513a

data_7046415
_publ_section_title
;
 Cross-linking of cyanide magnetic coordination polymers by rational
 insertion of formate, cyanide or azide.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11888
_journal_page_last               11894
_journal_paper_doi               10.1039/c8dt01513a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C18 Mn4 Mo2 N22 O6'
_chemical_formula_weight         1032.04
_chemical_name_systematic        Mn2MoCN
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-08 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6902(4)
_cell_length_b                   11.6902(4)
_cell_length_c                   13.3582(6)
_cell_measurement_reflns_used    5404
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.49
_cell_volume                     1825.54(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8QuestEco Photon 50 CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9757
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         3.050
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       prism
_exptl_crystal_F_000             988
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         592
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+15.5588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                541
_reflns_number_total             592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01513a2.cif
_cod_data_source_block           MnMoCN
_cod_depositor_comments
'Adding full bibliography for 7046412--7046415.cif.'
_cod_original_cell_volume        1825.54(15)
_cod_database_code               7046415
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.733
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              7953