Exploring and predicting intermolecular binding preferences in crystalline Cu(ii) coordination complexes.
Kodrin, Ivan; Borovina, Mladen; Šmital, Luka; Valdés-Martínez, Jesús; Aakeröy, Christer B; Đaković, Marijana; Dalton transactions (Cambridge, England : 2003)  (2019) –; doi:10.1039/c9dt03346g

data_7701346
_publ_section_title
;
 Exploring and predicting intermolecular binding preferences in
 crystalline Cu(ii) coordination complexes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/c9dt03346g
_journal_year                    2019
_chemical_formula_moiety         'C16 H14 Cu F6 N2 O5'
_chemical_formula_sum            'C16 H14 Cu F6 N2 O5'
_chemical_formula_weight         491.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-23 deposited with the CCDC.    2019-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.453(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7411(3)
_cell_length_b                   15.9660(8)
_cell_length_c                   18.5837(6)
_cell_measurement_reflns_used    2070
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.0150
_cell_measurement_theta_min      3.5390
_cell_volume                     1994.10(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8392
_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         25.500
_diffrn_reflns_theta_min         3.289
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: EtOH'
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         3705
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.0384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2790
_reflns_number_total             3705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03346g2.cif
_cod_data_source_block           3b
_cod_database_code               7701346
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.881
_shelx_estimated_absorpt_t_min   0.596
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-H5
 0.81 with sigma of 0.01
 C1-F3B = C1-F2A = C1-F3A = C1-F1B = C1-F1A = C1-F2B
 1.32 with sigma of 0.01
 C6-F6A = C6-F5A = C6-F4A = C6-F4B = C6-F6B = C6-F5B
 1.32 with sigma of 0.01
 F3B-F1B \\sim F3B-F2B \\sim F2A-F3A \\sim F2A-F1A \\sim F3A-F1A \\sim F1B-F2B
 with sigma of 0.04
 F6A-F5A \\sim F6A-F4A \\sim F5A-F4A \\sim F4B-F6B \\sim F4B-F5B \\sim F6B-F5B
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 F1A, F3A, F2A, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1B, C1, F2B, F3B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F6B, F5B, F4B, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4A, F5A, F6A, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F4B)=Sof(F6B)=Sof(F5B)=1-FVAR(1)
 Sof(F6A)=Sof(F5A)=Sof(F4A)=FVAR(1)
 Sof(F1B)=Sof(F3B)=Sof(F2B)=1-FVAR(2)
 Sof(F3A)=Sof(F1A)=Sof(F2A)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C14(H14), C15(H15), C16(H16), C3(H3), C8(H8)
5.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              81098