Large breathing effect induced by water sorption in a remarkably stable nonporous cyanide-bridged coordination polymer
Magott, Michal; Gaweł, Bartłomiej A.; Sarewicz, Marcin; Reczyński, Mateusz; Ogorzały, Karolina; Makowski, Wacław; Pinkowicz, Dawid; Chemical Science  (2021) –; doi:10.1039/D1SC02060A

data_1563059
_publ_section_title
;
 Large breathing effect induced by water sorption in a remarkably stable
 nonporous cyanide-bridged coordination polymer
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02060A
_journal_year                    2021
_chemical_formula_sum            'C14 H16 Mn2 Mo N12 O8'
_chemical_formula_weight         686.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-11-24 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.364(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.649(2)
_cell_length_b                   14.575(2)
_cell_length_c                   12.3068(18)
_cell_measurement_reflns_used    5072
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.80
_cell_volume                     2664.0(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9737
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.412
_diffrn_reflns_theta_min         2.317
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       column
_exptl_crystal_F_000             1360
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2925
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0405P)^2^+12.2710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2358
_reflns_number_total             2925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc02060a2.cif
_cod_data_source_block           1Mn_8H2O
_cod_original_cell_volume        2663.9(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1563059
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.547
_shelx_estimated_absorpt_t_max   0.892
_shelx_res_checksum              29086
_shelx_hkl_checksum              57022