Four novel topological frameworks based on 4,4′-(hexafluoroisopropylidene)diphthalic acid and 1,1′-(1,4-butanediyl)bis(imidazole) ligand
Zhang, Lai-Ping; Ma, Jian-Fang; Pang, Yuan-Yuan; Ma, Ji-Cheng; Yang, Jin; CrystEngComm 12 (2010) 4433–; doi:10.1039/c0ce00181c

data_7238336
_publ_section_title
;
 Four novel topological frameworks based on
 4,4&#x2032;-(hexafluoroisopropylidene)diphthalic acid and
 1,1&#x2032;-(1,4-butanediyl)bis(imidazole) ligand
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4433
_journal_paper_doi               10.1039/c0ce00181c
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C24 H17 F6 Mn2 N2 O10 0.5(H2 O)'
_chemical_formula_sum            'C24 H18 F6 Mn2 N2 O10.5'
_chemical_formula_weight         726.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                73.026(6)
_cell_angle_beta                 80.561(5)
_cell_angle_gamma                85.382(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7343(4)
_cell_length_b                   10.9887(8)
_cell_length_c                   16.5426(10)
_cell_measurement_reflns_used    6040
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.8
_cell_volume                     1325.71(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9703
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi,T (1995) Program for absorption correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.201
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6040
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0726P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                4129
_reflns_number_total             6040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00181c.txt
_cod_data_source_block           Compound-3
_cod_original_cell_volume        1325.71(14)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C24 H18 F6 Mn2 N2 O10.50'
_cod_database_code               7238336