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_8000370
_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      monoclinic
_space_group_IT_number           6
_space_group_name_Hall           'P -2y'
_space_group_name_H-M_alt        'P 1 m 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
_cell_angle_beta                 95.28(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.0655(6)
_cell_length_b                   7.0740(6)
_cell_length_c                   10.725(11)
_cell_measurement_reflns_used    590
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      52.736
_cell_measurement_theta_min      9.906
_cell_volume                     458.2(5)
_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 0.319
_diffrn_measured_fraction_theta_max 0.311
_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  0.0680
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.319
_diffrn_reflns_Laue_measured_fraction_max 0.311
_diffrn_reflns_limit_h_max       7
_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       -4
_diffrn_reflns_number            2438
_diffrn_reflns_point_group_measured_fraction_full 0.317
_diffrn_reflns_point_group_measured_fraction_max 0.309
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         4.953
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.892
_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            purple
_exptl_crystal_density_diffrn    1.280
_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         1.836
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.243
_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   1.793
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         590
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      121.078
_refine_ls_R_factor_all          0.1978
_refine_ls_R_factor_gt           0.1710
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3964
_refine_ls_wR_factor_ref         0.4412
_reflns_Friedel_coverage         0.978
_reflns_Friedel_fraction_full    0.315
_reflns_Friedel_fraction_max     0.306
_reflns_number_gt                485
_reflns_number_total             590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz6b02458_si_004.cif
_cod_data_source_block           018GPa_Pm
_cod_database_code               8000370
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H3 of C3, H6 of C6, H5 of C5, H2 of C2
 At 1.5 times of:
  All O(H) groups, H1WB of C11
2. Restrained distances
 C7-C1
 1.48 with sigma of 0.002
 N1-C9
 1.48 with sigma of 0.002
 N1-C10
 1.48 with sigma of 0.002
 N1-C11
 1.48 with sigma of 0.002
 H1WA-H1WA
 1.66 with sigma of 0.001
 H1WA-O1W
 0.97 with sigma of 0.001
 O1W-H1WA
 0.97 with sigma of 0.001
 H1WB-H1WA
 1.66 with sigma of 0.002
 O1W_$2-H1WA_$2
 0.97 with sigma of 0.002
 O1-Co1 \\sim Co1-O2
 with sigma of 0.02
 C6-C7 \\sim C7-C2
 with sigma of 0.02
 C5-C8 \\sim C8-C3
 with sigma of 0.02
 C5-C8 \\sim C8-C3
 with sigma of 0.02
 O4-C4 \\sim C4-O3
 with sigma of 0.02
3. Restrained planarity
 O1, O4, O2, C7, C4, C3, C2, C1, C6, C5, C8, O3
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uiso(O2) = Uiso(O1) = Uiso(O4) = Uiso(O3)
Uiso(C4) = Uiso(C3) = Uiso(C2) = Uiso(C1) = Uiso(C6) = Uiso(C5) = Uiso(C8) =
Uiso(C7)
5. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5)
 Fixed X: H1WB(0.48137)
 Fixed Y: H1WB(-0.003541)
 Fixed Z: H1WB(0.086459)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C6(H6), C5(H5)
6.c Fitted hexagon refined as free rotating group:
 C4(C3,C2,C1,C6,C5)
6.d Tetrahedral OH refined with riding coordinates:
 O1W(H1WA)
;
_shelx_hkl_checksum              894
_olex2_submission_special_instructions 'No special instructions were received'