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_8000371
_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 H16 Co N2 O5'
_chemical_formula_weight         351.22
_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                 95.19(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.0509(6)
_cell_length_b                   7.0817(7)
_cell_length_c                   10.657(10)
_cell_measurement_reflns_used    612
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      52.054
_cell_measurement_theta_min      9.432
_cell_volume                     454.8(4)
_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 0.329
_diffrn_measured_fraction_theta_max 0.329
_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  0.0463
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.329
_diffrn_reflns_Laue_measured_fraction_max 0.329
_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            2306
_diffrn_reflns_point_group_measured_fraction_full 0.326
_diffrn_reflns_point_group_measured_fraction_max 0.327
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.027
_diffrn_reflns_theta_min         4.716
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.891
_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    1.282
_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         1.753
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.253
_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   1.396
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         612
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.841
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.1323
_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          0.3184
_refine_ls_wR_factor_ref         0.3363
_reflns_Friedel_coverage         0.978
_reflns_Friedel_fraction_full    0.324
_reflns_Friedel_fraction_max     0.325
_reflns_number_gt                486
_reflns_number_total             612
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz6b02458_si_004.cif
_cod_data_source_block           029GPa_Pm
_cod_database_code               8000371
_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
 C7-C1
 1.28 with sigma of 0.02
 C7-C1
 1.5 with sigma of 0.02
 C4-C8
 1.5 with sigma of 0.02
 O3-O4
 2.16 with sigma of 0.002
 H1WA-H1WB
 1.66 with sigma of 0.001
 O1W-H1WB
 0.97 with sigma of 0.001
 O2-C1 \\sim C1-O1
 with sigma of 0.02
 C2-C7 \\sim C7-C6
 with sigma of 0.02
 O3-C4 \\sim C4-O4
 with sigma of 0.02
3. Restrained planarity
 O1, O2, C7, C3, C2, C1, C6, C5, C4
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uiso(O3) = Uiso(O4) = Uiso(O2) = Uiso(O1)
5. Others
 Fixed X: H1WA(0.46616) H1WB(0.42578)
 Fixed Y: H1WA(0) H1WB(0)
 Fixed Z: H1WA(0.03514)
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:
 C3(C2,C1,C6,C5,C4)
;
_shelx_hkl_checksum              44334
_olex2_submission_special_instructions 'No special instructions were received'