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_7227855
_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            'C151 H132 Cs0 Cu4 N2 O20'
_chemical_formula_weight         2548.74
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   31.8120(9)
_cell_length_b                   31.8120(9)
_cell_length_c                   79.5235(19)
_cell_measurement_reflns_used    9266
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.16
_cell_measurement_theta_min      2.74
_cell_volume                     69696(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEX Duo, Bruker-AXS'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_number            62312
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        50.440
_diffrn_reflns_theta_max         50.440
_diffrn_reflns_theta_min         4.729
_diffrn_source                   CuK\a
_exptl_absorpt_coefficient_mu    1.084
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       prism
_exptl_crystal_F_000             23904
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.29(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         15648
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.465
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.1134
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3136
_refine_ls_wR_factor_ref         0.3466
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                9482
_reflns_number_total             15648
_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_original_cell_volume        69696(4)
_cod_database_code               7227855
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              27716