Copper complexation of rosarin: formation of bis-copper rosarin and mono-copper linear tridipyrrin complexes.
Lv, Xiaojuan; Qian, Long; Tkachenko, Nikolay V.; Zhang, Tao; Qiu, Fengxian; Aratani, Naoki; Ikeue, Takahisa; Pan, Jianming; Xue, Songlin; Dalton transactions (Cambridge, England : 2003) 53 (2024) 16879–16884; doi:10.1039/d4dt02161d

data_7717117
_publ_section_title
;
 Copper complexation of rosarin: formation of bis-copper rosarin and
 mono-copper linear tridipyrrin complexes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16879
_journal_page_last               16884
_journal_paper_doi               10.1039/d4dt02161d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C47 H19 Cu F15 N6 O2'
_chemical_formula_sum            'C47 H19 Cu F15 N6 O2'
_chemical_formula_weight         1048.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                91.912(2)
_cell_angle_beta                 103.429(2)
_cell_angle_gamma                99.557(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5020(5)
_cell_length_b                   13.5350(7)
_cell_length_c                   15.0523(8)
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.31
_cell_volume                     2046.44(18)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19324
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         1.992
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1224 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.8636.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         9345
_refine_ls_number_restraints     411
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0695
_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^)+(0.0062P)^2^+2.2626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5880
_reflns_number_total             9345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02161d2.cif
_cod_data_source_block           230308lu_lgpz249581_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

 Adding full bibliography for 7717117--7717118.cif.
;
_cod_database_code               7717117
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.920
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim C7 \\sim C8 \\sim C9 \\sim C10
\\sim C11 \\sim C12 \\sim F1A \\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim C7A
\\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
3. Same fragment restrains
{F1A, F2A, F3A, F4A, F5A, C7A, C8A, C9A, C10A, C11A, C12A} sigma for 1-2: 0.02,
1-3: 0.04
as in
{F1, F2, F3, F4, F5, C7, C8, C9, C10, C11, C12}
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(C7A)=Sof(C8A)=Sof(C9A)=
 Sof(C10A)=Sof(C11A)=Sof(C12A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(C7)=Sof(C8)=Sof(C9)=Sof(C10)=
 Sof(C11)=Sof(C12)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N5(H5), C3(H3), C4(H4), C14(H14), C15(H15), C18(H18), C19(H19), C29(H29),
 C30(H30), C33(H33), C34(H34), C44(H44), C45(H45)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C47(H47A,H47B,H47C)
;
_shelx_res_checksum              51334
_shelx_hkl_checksum              25802
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU