Exploring the formation of coordination polymers based on dicarboxylic ligands derived from fluorene and their adsorption abilities
Israfilov, Nizami; Kyritsakas, Nathalie; Jouaiti, Abdelaziz; Ferlay, Sylvie; CrystEngComm 27 (2025) 1206–1213; doi:10.1039/D4CE01201A

data_7249869
_publ_section_title
;
 Exploring the formation of coordination polymers based on dicarboxylic
 ligands derived from fluorene and their adsorption abilities
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1206
_journal_page_last               1213
_journal_paper_doi               10.1039/D4CE01201A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C27 H18 Cu O5, solvent'
_chemical_formula_sum            'C27 H18 Cu O5 en lv so t'
_chemical_formula_weight         485.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-07 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.655(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.644(6)
_cell_length_b                   7.1941(14)
_cell_length_c                   23.764(5)
_cell_measurement_reflns_used    6359
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.88
_cell_volume                     4485.5(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.943
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12284
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.423
_diffrn_reflns_theta_min         1.871
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.988
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4830
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+43.5835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4298
_reflns_number_total             4830
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01201a2.cif
_cod_data_source_block           e2105sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249869--7249872.cif.
;
_cod_original_cell_volume        4485.6(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C27 H18 Cu O5, solvent'
_cod_database_code               7249869
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.915
_shelx_res_checksum              70554
_shelx_fab_checksum              50959