A series of chiral metal‒organic frameworks based on fluorene di- and tetra-carboxylates: syntheses, crystal structures and luminescence properties
Robin, Julien; Audebrand, Nathalie; Poriel, Cyril; Canivet, Jerôme; Calvez, Guillaume; Roisnel, Thierry; Dorcet, Vincent; Roussel, Pascal; CrystEngComm 19 (2017) 2042–; doi:10.1039/C7CE00108H

data_7227854
_publ_section_title
;
 A series of chiral metal--organic frameworks based on fluorene di- and
 tetra-carboxylates: syntheses, crystal structures and luminescence
 properties
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2042
_journal_paper_doi               10.1039/C7CE00108H
_journal_volume                  19
_journal_year                    2017
_chemical_absolute_configuration syn
_chemical_formula_sum            'C106 H112 Cu4 O20'
_chemical_formula_weight         1960.11
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-28 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                98.5544(13)
_cell_angle_beta                 94.0136(13)
_cell_angle_gamma                108.0016(12)
_cell_formula_units_Z            1
_cell_length_a                   13.2142(5)
_cell_length_b                   13.8021(5)
_cell_length_c                   15.1080(5)
_cell_measurement_reflns_used    6569
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.72
_cell_volume                     2571.64(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30835
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         1.373
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.770
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(3)
_refine_ls_extinction_coef       0.0035(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         20824
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1332P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2233
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                14554
_reflns_number_total             20824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00108h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7227853--7227856.cif.'
_cod_database_code               7227854
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              83482