Doubly N-confused isophlorin: synthesis, structure and copper coordination
Jiaying Yan; Makoto Takakusaki; Yufeng Yang; Shigeki Mori; Bao Zhang; Yaqing Feng; Masatoshi Ishida; Hiroyuki Furuta; Chem.Commun. 50 (2014) 14593–; doi:10.1039/C4cc06259K

data_7115957
_publ_section_title
;
 Doubly N-confused isophlorin: synthesis, structure and copper
 coordination
;
_journal_name_full               Chem.Commun.
_journal_page_first              14593
_journal_paper_doi               10.1039/C4cc06259K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C56 H20 F20 N4 S2, H2 O'
_chemical_formula_sum            'C56 H22 F20 N4 O S2'
_chemical_formula_weight         1210.89
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.208(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.201(6)
_cell_length_b                   15.424(4)
_cell_length_c                   19.135(7)
_cell_measurement_reflns_used    7010
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      1.75
_cell_volume                     4733(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37458
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         1.366
_diffrn_source                   'Varimax 50 kV 40 mA Rotating anode'
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         10844
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+3.0000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2284
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5376
_reflns_number_total             10844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc06259k2.cif
_cod_data_source_block           kusa-NCFP-thiol
_cod_database_code               7115957
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2013-2
_shelx_res_checksum              54763