Synthesis, Characterization, Photoinduced Isomerization, and Spectroscopic Properties of Vinyl-1,8-naphthyridine Derivatives and Their Copper(I) Complexes
Wen-Fu Fu; Lin-Fang Jia; Wei-Hua Mu; Xin Gan; Jia-Bing Zhang; Ping-Hua Liu; Qian-Yong Cao; Gui-Ju Zhang; Li Quan; Xiao-Jun Lv; Quan-Qing Xu; Inorganic Chemistry 49 (2010) 4524–4533; doi:10.1021/ic100094y

data_4315487
_publ_section_title
;
 Synthesis, Characterization, Photoinduced Isomerization, and
 Spectroscopic Properties of Vinyl-1,8-naphthyridine Derivatives and Their
 Copper(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4524
_journal_page_last               4533
_journal_paper_doi               10.1021/ic100094y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C190.5 H171.5 B4 Cl8.5 Cu4 F16 N10 O4.5 P8'
_chemical_formula_weight         3823.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.966(2)
_cell_angle_beta                 85.734(2)
_cell_angle_gamma                88.467(2)
_cell_formula_units_Z            2
_cell_length_a                   18.606(2)
_cell_length_b                   20.521(2)
_cell_length_c                   25.548(3)
_cell_measurement_reflns_used    5540
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.30
_cell_volume                     9718.6(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49939
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.80
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.569117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3930
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2201
_refine_ls_number_reflns         34021
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1889P)^2^+5.1246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2537
_refine_ls_wR_factor_ref         0.3249
_reflns_number_gt                16664
_reflns_number_total             34021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100094y_si_001_5.cif
_cod_data_source_block           50412e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        9718.7(19)
_cod_original_formula_sum
'C190.50 H171.50 B4 Cl8.50 Cu4 F16 N10 O4.50 P8'
_cod_database_code               4315487