CFA-15 - a perfluorinated metal-organic framework with linear 1-D Cu<sup>II</sup>-chains containing accessible unsaturated, reactive metal centres.
Fritzsche, J.; Ettlinger, R.; Grzywa, M.; Jantz, S. G.; Kalytta-Mewes, A; Bunzen, H.; Höppe, H A; Volkmer, D.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15236–15246; doi:10.1039/c9dt02133g

data_7701254
_publ_section_title
;
 CFA-15 - a perfluorinated metal-organic framework with linear 1-D
 Cu<sup>II</sup>-chains containing accessible unsaturated, reactive metal
 centres.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15236
_journal_page_last               15246
_journal_paper_doi               10.1039/c9dt02133g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '0.5(C30 H18 Cu6 F24 N10 O14)'
_chemical_formula_sum            'C15 H9 Cu3 F12 N5 O7'
_chemical_formula_weight         789.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_audit_update_record
;
2019-03-28 deposited with the CCDC.    2019-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.7120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2997(4)
_cell_length_b                   9.4881(3)
_cell_length_c                   9.3862(3)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    268(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.30
_cell_volume                     1198.86(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 4.4'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  Word
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      268.01
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18173
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.626
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.780
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_recrystallization_method solvothermal
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2536
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0200P)^2^+19.8971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.901
_reflns_number_gt                2385
_reflns_number_total             2536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02133g2.cif
_cod_data_source_block           CFA-15
_cod_depositor_comments
'Adding full bibliography for 7701254--7701255.cif.'
_cod_database_code               7701254
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.768
_shelx_estimated_absorpt_t_min   0.768
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.94(4)
 0.06(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C0AA(0.5) H0AA(0.5) C1AA(0.5) H1Aa(0.5) H1Ab(0.5) H1Ac(0.5)
 C2AA(0.5) H2Aa(0.5) H2Ab(0.5) H2Ac(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA)
5.b Idealised Me refined as rotating group:
 C1AA(H1Aa,H1Ab,H1Ac), C2AA(H2Aa,H2Ab,H2Ac)
;
_olex2_submission_special_instructions 'No special instructions were received'