First assembly of copper(I) naphthyridine-based helicates
Raymond Ziessel; Anthony Harriman; Abdelkrim El-ghayoury; Laurent Douce; Emmanuelle Leize; Hélène Nierengarten; Alain Van Dorsselaer; New J. Chem. 24 (2000) 729–732; doi:10.1039/b003342l

data_7051317
_publ_section_title
;
 First assembly of copper(I) naphthyridine-based helicates
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              729
_journal_page_last               732
_journal_paper_doi               10.1039/b003342l
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C56 H43 B2 Cu2 F8 N8 O4'
_chemical_formula_weight         1192.71
_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'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_cell_angle_alpha                90.00
_cell_angle_beta                 116(3)
_cell_angle_gamma                90.08
_cell_formula_units_Z            4.00
_cell_length_a                   14.13(1)
_cell_length_b                   28.39(1)
_cell_length_c                   13.816(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    294
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4981(13)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6877
_diffrn_reflns_theta_max         23.06
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  0
_diffrn_standards_number         2
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.60
_exptl_crystal_description       prism
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.2485
_refine_diff_density_min         0.0000
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_coef       0.00E+00
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   7.175
_refine_ls_hydrogen_treatment    included_not_refined
_refine_ls_number_parameters     620
_refine_ls_number_reflns         3055
_refine_ls_R_factor_obs          0.106
_refine_ls_shift/esd_max         1.414
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.111
_reflns_number_observed          3055
_reflns_number_total             3303
_cod_data_source_file            b003342l.txt
_cod_data_source_block           aegiii139
_cod_depositor_comments
;
 Changing the _geom_angle_atom_site_symbol_1, _geom_angle_atom_site_symbol_2,
 _geom_angle_atom_site_symbol_3, _geom_bond_atom_site_symbol_1,
 _geom_bond_atom_site_symbol_2 tags to the _geom_angle_atom_site_label_1,
 _geom_angle_atom_site_label_2, _geom_angle_atom_site_label_3,
 _geom_bond_atom_site_label_1, _geom_bond_atom_site_label_2 tags.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_cell_volume        4946.44
_cod_original_sg_symbol_H-M      'P 1 21/n 1                      '
_cod_original_formula_sum        C56H43B2N8O4F8Cu2
_cod_database_code               7051317
_exptl_absorp_coefficient_mu     0.948
_reflns_observed_criteria        >1.5\s(I)