Piezochromic Porous Metal-Organic Framework.
Andrzejewski, Michał; Katrusiak, Andrzej; The journal of physical chemistry letters 8 (2017) 279–284; doi:10.1021/acs.jpclett.6b02458

data_8000380
_publ_section_title
;
 Piezochromic Porous Metal-Organic Framework.
;
_journal_issue                   1
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              279
_journal_page_last               284
_journal_paper_doi               10.1021/acs.jpclett.6b02458
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C14 H18 Co N2 O5'
_chemical_formula_sum            'C14 H18 Co N2 O5'
_chemical_formula_weight         353.23
_chemical_name_common            AMU1
_chemical_name_systematic
;
Co(1,4-benzenedicarboxylate)(1,4-diazabicyclo[2.2.2]octane)H2O
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-12
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90.32(3)
_cell_angle_beta                 97.38(3)
_cell_angle_gamma                95.055(15)
_cell_formula_units_Z            1
_cell_length_a                   5.7562(10)
_cell_length_b                   6.9942(13)
_cell_length_c                   10.529(4)
_cell_measurement_reflns_used    708
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      52.386
_cell_measurement_theta_min      9.654
_cell_volume                     418.69(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.227
_diffrn_measured_fraction_theta_max 0.223
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_Laue_measured_fraction_full 0.227
_diffrn_reflns_Laue_measured_fraction_max 0.223
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1924
_diffrn_reflns_point_group_measured_fraction_full 0.227
_diffrn_reflns_point_group_measured_fraction_max 0.223
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.193
_diffrn_reflns_theta_min         4.827
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Data were collected and reduced by program CrysAlisPro, 
and SCALE3 ABSPACK was used for absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       plate
_exptl_crystal_F_000             183
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.309
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         708
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.1760
_refine_ls_R_factor_gt           0.1385
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3299
_refine_ls_wR_factor_ref         0.3563
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.227
_reflns_Friedel_fraction_max     0.223
_reflns_number_gt                465
_reflns_number_total             708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz6b02458_si_004.cif
_cod_data_source_block           157GPa_P1
_cod_database_code               8000380
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O3-C8
 1.25 with sigma of 0.002
 C8-C4
 1.48 with sigma of 0.02
 C1-C7
 1.48 with sigma of 0.02
 O2-C7
 1.25 with sigma of 0.002
 C7-O1
 1.25 with sigma of 0.002
 C9-N1
 1.48 with sigma of 0.02
 C11-N1
 1.48 with sigma of 0.02
 N1-C13
 1.48 with sigma of 0.02
 C12-C11
 1.52 with sigma of 0.02
 C10-C9
 1.52 with sigma of 0.02
 C14-C13
 1.52 with sigma of 0.02
 N2-C14
 1.48 with sigma of 0.02
 N2-C12
 1.48 with sigma of 0.002
 N2-C10
 1.48 with sigma of 0.002
 O1-O2
 2.163 with sigma of 0.02
 C14-C12
 2.36 with sigma of 0.002
 C14-C10
 2.36 with sigma of 0.002
 O4-O3
 2.16 with sigma of 0.002
 O4-C8 \\sim C8-O3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C5) = Uiso(C6) = Uiso(C1) = Uiso(C2) = Uiso(C3) = Uiso(C4)
Uiso(N1) = Uiso(N2)
Uiso(O4) = Uiso(O3) = Uiso(O2) = Uiso(O1)
4.a Rotating group:
 O1W(H1WA,H1WB)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C9(H9A,H9B), C12(H12A,H12B), C14(H14A,H14B), C10(H10A,H10B),
 C13(H13A,H13B)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C3(H3), C5(H5)
4.d Fitted hexagon refined as free rotating group:
 C6(C1,C2,C3,C4,C5)
;
_shelx_hkl_checksum              90018
_olex2_submission_special_instructions 'No special instructions were received'