Asymmetric indolylmaleimide derivatives and their complexation with zinc(II)-cyclen.
Kaletas, Basak Kükrer; Joshi, Hem C.; van der Zwan, Gert; Fanti, Marianna; Zerbetto, Francesco; Goubitz, Kees; De Cola, Luisa; König, Burkhard; Williams, René M; The journal of physical chemistry. A 109 (2005) 9443–9455; doi:10.1021/jp054651z

data_1506414
_publ_section_title
;
 Asymmetric indolylmaleimide derivatives and their complexation with
 zinc(II)-cyclen.
;
_journal_issue                   42
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              9443
_journal_page_last               9455
_journal_paper_doi               10.1021/jp054651z
_journal_volume                  109
_journal_year                    2005
_chemical_formula_sum            'C12 H7 Br N2 O2'
_chemical_formula_weight         291.1
_chemical_name_systematic        4-Bromo-3-(1'H-indol-3'-yl)-maleimide
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.4830(10)
_cell_length_b                   7.636(2)
_cell_length_c                   18.212(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      43.97
_cell_measurement_theta_min      40.20
_cell_volume                     1040.6(4)
_computing_cell_refinement       'local program'
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_data_reduction        PLATON
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .037
_diffrn_reflns_av_sigmaI/netI    .021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -10
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_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.80
_refine_diff_density_max         2.5
_refine_diff_density_min         -2.651
_refine_ls_abs_structure_details 'Flack xabs refined'
_refine_ls_abs_structure_Flack   -.08284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .938
_refine_ls_goodness_of_fit_ref   .951
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           atomblock
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_refine_ls_R_factor_all          .088
_refine_ls_R_factor_gt           .087
_refine_ls_shift/su_max          .879
_refine_ls_shift/su_mean         .194
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'1/[25.0 + 0.01*(\s(Frel))^2^ + 0.01/(\s(Frel))]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .127
_refine_ls_wR_factor_ref         .126
_reflns_d_resolution_high        .8
_reflns_d_resolution_low         9.089
_reflns_Friedel_coverage         .126
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                1390
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_reflns_number_total             1265
_reflns_threshold_expression     'Fobs > 4.00 sig(Fobs)'
_cod_data_source_file            jp054651zsi20050818_051856.cif
_cod_data_source_block           r11bas
_cod_original_sg_symbol_Hall     p_2ac_2ab
_cod_original_sg_symbol_H-M      P_21_21_21
_cod_original_formula_sum        'C12 H7 Br1 N2 O2'
_cod_database_code               1506414