Flexibility transition and guest-driven reconstruction in a ferroelastic metal-organic framework
Hunt, Sarah J.; Cliffe, Matthew J.; Hill, Joshua A.; Cairns, Andrew B.; Funnell, Nicholas P.; Goodwin, Andrew L.; CrystEngComm 17 (2015) 361–369; doi:10.1039/c4ce01572j

data_7218451
_publ_section_title
;
 Flexibility transition and guest-driven reconstruction in a ferroelastic
 metal-organic framework
;
_journal_coden_ASTM              CRECF4
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              361
_journal_page_last               369
_journal_paper_doi               10.1039/c4ce01572j
_journal_volume                  17
_journal_year                    2015
_chemical_compound_source
'Reagents obtained from Sigma Aldrich and Alfa Aesar'
_chemical_formula_moiety         'C6 H3 Cu1 N4'
_chemical_formula_sum            'C6 H3 Cu N4'
_chemical_formula_weight         194.66
_chemical_name_systematic        'Acetonitrilocopper(I) tricyanomethanide'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             14-07-16
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9802(3)
_cell_length_b                   8.14490(18)
_cell_length_c                   14.5848(3)
_cell_measurement_reflns_used    6465
_cell_measurement_temperature    100
_cell_measurement_theta_max      77
_cell_measurement_theta_min      6
_cell_volume                     1541.94(6)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14516
_diffrn_reflns_theta_full        76.661
_diffrn_reflns_theta_max         76.661
_diffrn_reflns_theta_min         6.068
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.478
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.039
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.0020665
_refine_ls_shift/su_mean         0.0000816
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 0.49P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0542
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0542
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1480
_reflns_number_total             1620
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.27
_oxford_diffrn_Wilson_scale      0.11
_oxford_refine_ls_r_factor_ref   0.0229
_oxford_refine_ls_scale          3.29(3)
_oxford_reflns_number_all        1620
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title
'Acetonitrilocopper(I) tricyanomethanide in Pbca'
_cod_data_source_file            c4ce01572j2.cif
_cod_data_source_block           Copper(I)_tricyanomethanide_acetonitrile
_cod_depositor_comments          'Adding full bibliography for 7218451.cif.'
_cod_original_cell_volume        1541.94(5)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C6 H3 Cu1 N4'
_cod_database_code               7218451
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) H   ( 223,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;