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_7717118
_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         'C45 H12 Cl2 Cu2 F15 N6, C H2 Cl2'
_chemical_formula_sum            'C46 H14 Cl4 Cu2 F15 N6'
_chemical_formula_weight         1204.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.606(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8187(4)
_cell_length_b                   33.2549(14)
_cell_length_c                   16.0729(6)
_cell_measurement_reflns_used    7779
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      52.40
_cell_measurement_theta_min      2.31
_cell_volume                     4691.1(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33962
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.041
_diffrn_reflns_theta_min         2.312
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.861
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1068 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.7998.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       block
_exptl_crystal_F_000             2372
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0612
_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^)+(0.0797P)^2^+2.4531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5458
_reflns_number_total             8601
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02161d2.cif
_cod_data_source_block           230506lu_lgpz276781_0m_b
_cod_depositor_comments
'Adding full bibliography for 7717117--7717118.cif.'
_cod_database_code               7717118
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cu1(0.82) Cu2(0.86) Cu3(0.32)
3.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C13(H13), C14(H14), C24(H24), C25(H25), C28(H28), C29(H29),
 C39(H39), C40(H40), C43(H43), C44(H44)
;
_shelx_res_checksum              51293
_shelx_hkl_checksum              38888
_shelx_fab_checksum              88644
_olex2_submission_special_instructions 'No special instructions were received'