Blue transition metal complexes of a natural bilin-type chlorophyll catabolite
Li, Chengjie; Ulrich, Markus; Liu, Xiujun; Wurst, Klaus; Müller, Thomas; Kräutler, Bernhard; Chemical Science 5 (2014) 3388–; doi:10.1039/C4SC00348A

data_1516468
_publ_section_title
;
 Blue transition metal complexes of a natural bilin-type chlorophyll
 catabolite
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              3388
_journal_paper_doi               10.1039/C4SC00348A
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C36 H44 K N4 O11.5'
_chemical_formula_weight         755.85
_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                98.948(4)
_cell_angle_beta                 100.210(4)
_cell_angle_gamma                97.418(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7592(8)
_cell_length_b                   12.7470(9)
_cell_length_c                   13.3933(9)
_cell_measurement_reflns_used    41860
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1.0
_cell_volume                     1926.2(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8392
_diffrn_reflns_theta_full        21.49
_diffrn_reflns_theta_max         21.49
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+1.9892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.1968
_reflns_number_gt                3127
_reflns_number_total             4396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc00348a2.cif
_cod_data_source_block           PiCC
_cod_depositor_comments          'Adding full bibliography for 1516468.cif.'
_cod_original_formula_sum        'C36 H44 K N4 O11.50'
_cod_database_code               1516468