Single-crystal to single-crystal guest exchange and phase transformations in a porous metallocycle
du Plessis, Marike; Smith, Vincent J.; Barbour, Leonard J.; CrystEngComm 16 (2014) 4126–; doi:10.1039/c4ce00244j

data_7215705
_publ_section_title
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 Single-crystal to single-crystal guest exchange and phase transformations
 in a porous metallocycle
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_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              4126
_journal_paper_doi               10.1039/c4ce00244j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C32 H36 Ag2 N8, C6 H4 F2, 2(B F4)'
_chemical_formula_sum            'C38 H40 Ag2 B2 F10 N8'
_chemical_formula_weight         1036.14
_chemical_name_common            'Difluorobenzene Solvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.505(2)
_cell_angle_beta                 89.185(2)
_cell_angle_gamma                89.430(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0814(11)
_cell_length_b                   12.445(2)
_cell_length_c                   12.837(2)
_cell_measurement_reflns_used    6839
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.76
_cell_volume                     1072.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'X-Seed (Barbour,2001;Atwood & Barbour,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15820
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.74
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.9071
_exptl_absorpt_correction_T_min  0.8816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Symmetry-related measurements'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.741
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         6139
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+2.9671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                5607
_reflns_number_total             6139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00244j2.cif
_cod_data_source_block           C:
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215705