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_1563060
_publ_section_title
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 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 H8 Mn2 Mo N12 O2'
_chemical_formula_weight         582.14
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2021-04-07 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.340(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4048(6)
_cell_length_b                   12.9596(6)
_cell_length_c                   12.1716(5)
_cell_measurement_temperature    293
_cell_volume                     2255.75(17)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Bruker D8Advance'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    13.787
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       powder
_exptl_crystal_F_000             1136
_pd_char_colour                  orange
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        50.005
_pd_meas_2theta_range_min        3.000
_pd_meas_number_of_points        4632
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        39.997
_pd_proc_2theta_range_min        7.009
_pd_proc_ls_background_function  '9 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0250
_pd_proc_ls_prof_wR_expected     0.0488
_pd_proc_ls_prof_wR_factor       0.0380
_refine_ls_goodness_of_fit_all   0.78
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    0
_refine_ls_number_parameters     37
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.0267
_refine_ls_shift/su_mean         0.0295
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0976
_refine_ls_wR_factor_gt          0.0975
_cod_data_source_file            d1sc02060a2.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2255.73(17)
_cod_database_code               1563060