#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:41:47 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 298183 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/98/7249872.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7249872
loop_
_publ_author_name
'Israfilov, Nizami'
'Kyritsakas, Nathalie'
'Jouaiti, Abdelaziz'
'Ferlay, Sylvie'
_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         'C30 H23 Cu N O5, solvent'
_chemical_formula_sum            'C30 H23 Cu N O5 en lv so t'
_chemical_formula_weight         541.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-31 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.4998(8)
_cell_length_b                   18.6597(6)
_cell_length_c                   17.5655(6)
_cell_measurement_reflns_used    9240
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.18
_cell_volume                     7702.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/3(Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44079
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.898
_diffrn_reflns_theta_min         2.472
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.933
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0756P)²+10.4839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3698
_reflns_number_total             4717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01201a2.cif
_cod_data_source_block           eajaj24096sq
_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_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_original_formula_sum        'C30 H23 Cu N O5, solvent'
_cod_database_code               7249872
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.943
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.55223(2) 0.55027(2) 0.01872(12) Uani 1 2 d S T P . .
O1 O 0.44079(7) 0.59443(9) 0.48490(9) 0.0302(4) Uani 1 1 d . . . . .
O2 O 0.44191(7) 0.50590(9) 0.39852(9) 0.0290(4) Uani 1 1 d . . . . .
C1 C 0.42364(9) 0.56465(12) 0.42457(13) 0.0237(5) Uani 1 1 d . . . . .
C2 C 0.37747(10) 0.60122(12) 0.38093(13) 0.0248(5) Uani 1 1 d . . . . .
C3 C 0.35995(10) 0.57513(13) 0.31046(14) 0.0285(5) Uani 1 1 d . . . . .
H3 H 0.377353 0.533458 0.289877 0.034 Uiso 1 1 calc R U . . .
C4 C 0.31717(10) 0.60969(12) 0.27010(13) 0.0265(5) Uani 1 1 d . . . . .
H4 H 0.305612 0.591313 0.222096 0.032 Uiso 1 1 calc R U . . .
C5 C 0.29104(9) 0.67069(11) 0.29884(11) 0.0203(4) Uani 1 1 d . . . . .
C6 C 0.30825(11) 0.69574(14) 0.36993(13) 0.0320(6) Uani 1 1 d . . . . .
H6 H 0.290291 0.736769 0.391103 0.038 Uiso 1 1 calc R U . . .
C7 C 0.35100(11) 0.66186(15) 0.41006(13) 0.0344(6) Uani 1 1 d . . . . .
H7 H 0.362441 0.680227 0.458128 0.041 Uiso 1 1 calc R U . . .
C8 C 0.250000 0.71469(16) 0.250000 0.0189(6) Uani 1 2 d S T P . .
C9 C 0.28675(9) 0.76712(12) 0.20380(12) 0.0232(5) Uani 1 1 d . . . . .
C10 C 0.32961(10) 0.75155(15) 0.15257(13) 0.0330(5) Uani 1 1 d . . . . .
H10 H 0.338874 0.703315 0.140484 0.040 Uiso 1 1 calc R U . . .
C11 C 0.35883(13) 0.8081(2) 0.11916(17) 0.0519(8) Uani 1 1 d . . . . .
H11 H 0.388880 0.798523 0.084445 0.062 Uiso 1 1 calc R U . . .
C12 C 0.34442(16) 0.8789(2) 0.1362(3) 0.0731(12) Uani 1 1 d . . . . .
H12 H 0.364400 0.917035 0.112387 0.088 Uiso 1 1 calc R U . . .
C13 C 0.30151(15) 0.89382(18) 0.1871(3) 0.0666(11) Uani 1 1 d . . . . .
H13 H 0.291708 0.942044 0.198444 0.080 Uiso 1 1 calc R U . . .
C14 C 0.27269(11) 0.83748(13) 0.22167(16) 0.0363(6) Uani 1 1 d . . . . .
O3 O 0.5022(16) 0.63850(17) 0.63065(18) 0.0330(15) Uani 0.5 1 d D . P A -1
C15 C 0.4727(2) 0.6394(4) 0.6866(4) 0.0555(18) Uani 0.5 1 d D . P A -1
H15 H 0.450329 0.598094 0.696832 0.067 Uiso 0.5 1 calc R U P A -1
N1 N 0.4691(3) 0.6957(5) 0.7369(3) 0.086(2) Uani 0.5 1 d D U P A -1
C16 C 0.5080(14) 0.7621(6) 0.7186(7) 0.151(7) Uani 0.5 1 d D U P A -1
H16A H 0.539037 0.764555 0.755735 0.227 Uiso 0.5 1 calc R U P A -1
H16B H 0.485272 0.806122 0.721429 0.227 Uiso 0.5 1 calc R U P A -1
H16C H 0.523802 0.757093 0.667293 0.227 Uiso 0.5 1 calc R U P A -1
C17 C 0.4279(4) 0.6862(8) 0.8037(5) 0.133(5) Uani 0.5 1 d D U P A -1
H17A H 0.391331 0.708639 0.791279 0.200 Uiso 0.5 1 calc R U P A -1
H17B H 0.443851 0.708956 0.849273 0.200 Uiso 0.5 1 calc R U P A -1
H17C H 0.422099 0.635022 0.813424 0.200 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O2 88.18(10) 4_566 9_666 ?
O2 Cu1 O1 168.66(7) 4_566 12_655 ?
O2 Cu1 O1 89.82(7) 9_666 12_655 ?
O2 Cu1 O1 89.82(7) 4_566 . ?
O2 Cu1 O1 168.66(7) 9_666 . ?
O1 Cu1 O1 89.97(10) 12_655 . ?
O2 Cu1 O3 97.5(7) 4_566 . ?
O2 Cu1 O3 95.5(7) 9_666 . ?
O1 Cu1 O3 93.8(7) 12_655 . ?
O1 Cu1 O3 95.8(7) . . ?
O2 Cu1 Cu1 84.15(5) 4_566 9_666 ?
O2 Cu1 Cu1 84.15(5) 9_666 9_666 ?
O1 Cu1 Cu1 84.54(5) 12_655 9_666 ?
O1 Cu1 Cu1 84.54(5) . 9_666 ?
O3 Cu1 Cu1 178.3(8) . 9_666 ?
C1 O1 Cu1 122.63(15) . . ?
C1 O2 Cu1 123.38(14) . 9_666 ?
O1 C1 O2 125.3(2) . . ?
O1 C1 C2 117.5(2) . . ?
O2 C1 C2 117.2(2) . . ?
C7 C2 C3 118.7(2) . . ?
C7 C2 C1 120.6(2) . . ?
C3 C2 C1 120.8(2) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.2(2) . . ?
C4 C5 C8 120.99(18) . . ?
C6 C5 C8 120.37(19) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 120.7(2) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C5 C8 C5 115.1(2) . 7_545 ?
C5 C8 C9 106.47(11) . . ?
C5 C8 C9 113.57(11) 7_545 . ?
C5 C8 C9 113.57(11) . 7_545 ?
C5 C8 C9 106.46(11) 7_545 7_545 ?
C9 C8 C9 100.9(2) . 7_545 ?
C10 C9 C14 121.3(2) . . ?
C10 C9 C8 128.3(2) . . ?
C14 C9 C8 110.4(2) . . ?
C9 C10 C11 118.4(3) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C9 C14 C13 120.0(3) . . ?
C9 C14 C14 109.14(14) . 7_545 ?
C13 C14 C14 130.9(2) . 7_545 ?
C15 O3 Cu1 122.3(14) . . ?
O3 C15 N1 124.8(9) . . ?
O3 C15 H15 117.6 . . ?
N1 C15 H15 117.6 . . ?
C15 N1 C17 116.3(9) . . ?
C15 N1 C16 115.7(7) . . ?
C17 N1 C16 128.0(9) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.9619(15) 4_566 ?
Cu1 O2 1.9619(15) 9_666 ?
Cu1 O1 1.9684(16) 12_655 ?
Cu1 O1 1.9684(16) . ?
Cu1 O3 2.142(3) . ?
Cu1 Cu1 2.6302(7) 9_666 ?
O1 C1 1.263(3) . ?
O2 C1 1.263(3) . ?
C1 C2 1.494(3) . ?
C2 C7 1.389(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 C8 1.530(3) . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.537(3) . ?
C8 C9 1.537(3) 7_545 ?
C9 C10 1.381(3) . ?
C9 C14 1.390(3) . ?
C10 C11 1.389(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(4) . ?
C13 H13 0.9500 . ?
C14 C14 1.459(6) 7_545 ?
O3 C15 1.20(2) . ?
C15 N1 1.377(9) . ?
C15 H15 0.9500 . ?
N1 C17 1.531(11) . ?
N1 C16 1.573(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 -0.6(3) . . . . ?
Cu1 O1 C1 C2 178.53(15) . . . . ?
Cu1 O2 C1 O1 1.8(3) 9_666 . . . ?
Cu1 O2 C1 C2 -177.32(15) 9_666 . . . ?
O1 C1 C2 C7 -6.1(3) . . . . ?
O2 C1 C2 C7 173.1(2) . . . . ?
O1 C1 C2 C3 174.1(2) . . . . ?
O2 C1 C2 C3 -6.7(3) . . . . ?
C7 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C3 C4 -179.7(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C3 C4 C5 C8 171.4(2) . . . . ?
C4 C5 C6 C7 1.4(4) . . . . ?
C8 C5 C6 C7 -171.0(2) . . . . ?
C5 C6 C7 C2 -0.9(4) . . . . ?
C3 C2 C7 C6 -0.1(4) . . . . ?
C1 C2 C7 C6 -179.9(2) . . . . ?
C4 C5 C8 C5 41.29(17) . . . 7_545 ?
C6 C5 C8 C5 -146.5(2) . . . 7_545 ?
C4 C5 C8 C9 -85.5(3) . . . . ?
C6 C5 C8 C9 86.8(2) . . . . ?
C4 C5 C8 C9 164.4(2) . . . 7_545 ?
C6 C5 C8 C9 -23.4(3) . . . 7_545 ?
C5 C8 C9 C10 59.4(3) . . . . ?
C5 C8 C9 C10 -68.3(3) 7_545 . . . ?
C9 C8 C9 C10 178.2(3) 7_545 . . . ?
C5 C8 C9 C14 -118.7(2) . . . . ?
C5 C8 C9 C14 113.6(2) 7_545 . . . ?
C9 C8 C9 C14 0.11(13) 7_545 . . . ?
C14 C9 C10 C11 0.3(4) . . . . ?
C8 C9 C10 C11 -177.7(2) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C10 C11 C12 C13 0.9(6) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C10 C9 C14 C13 0.8(4) . . . . ?
C8 C9 C14 C13 179.0(3) . . . . ?
C10 C9 C14 C14 -178.5(2) . . . 7_545 ?
C8 C9 C14 C14 -0.3(3) . . . 7_545 ?
C12 C13 C14 C9 -1.0(5) . . . . ?
C12 C13 C14 C14 178.1(4) . . . 7_545 ?
Cu1 O3 C15 N1 -174.6(9) . . . . ?
O3 C15 N1 C17 178.8(17) . . . . ?
O3 C15 N1 C16 -1(2) . . . . ?
