Construction of copper chains with new fluorescent guanidino-functionalized naphthyridine ligands.
Krämer, Christoph; Leingang, Simone; Hübner, Olaf; Kaifer, Elisabeth; Wadepohl, Hubert; Himmel, Hans-Jörg; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16966–16983; doi:10.1039/c6dt03166h

data_7040789
_publ_section_title
;
 Construction of copper chains with new fluorescent
 guanidino-functionalized naphthyridine ligands.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16966
_journal_page_last               16983
_journal_paper_doi               10.1039/c6dt03166h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C67.6 H99.4 B4 Co Cu3 F16 N25.8'
_chemical_formula_weight         1870.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-08 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                93.06(3)
_cell_angle_beta                 112.92(3)
_cell_angle_gamma                108.97(3)
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_cell_length_b                   16.837(3)
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_cell_measurement_temperature    100
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_computing_cell_refinement       'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SKALEPACK (Bruker AXS, 1997-2009)'
_computing_molecular_graphics    'XPMA (Zsolnai, Huttner, 1994)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'O-Scan    '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       22
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_diffrn_reflns_limit_k_max       23
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_max         30.214
_diffrn_reflns_theta_min         1.956
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.9058
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.400
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.813
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         25288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
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_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^)+(0.0709P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12741
_reflns_number_total             25288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03166h2.cif
_cod_data_source_block           ck471
_cod_depositor_comments
'Adding full bibliography for 7040782--7040791.cif.'
_cod_original_cell_volume        4309.5(19)
_cod_original_formula_sum        'C67.60 H99.40 B4 Co Cu3 F16 N25.80'
_cod_database_code               7040789
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.906
_shelx_res_checksum              43238