Indole-based mono- and poly-nuclear acyclic chelating systems: syntheses and selected transition metal complexes
Paul K. Bowyer; David StC. Black; Donald C. Craig; A. David Rae; Anthony C. Willis; J. Chem. Soc., Dalton Trans.  (2001) 1948–1958; doi:10.1039/b101350p

data_7010628
_publ_section_title
;
 Indole-based mono- and poly-nuclear acyclic chelating systems:
 syntheses and selected transition metal complexes
;
_journal_issue                   13
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1948
_journal_page_last               1958
_journal_paper_doi               10.1039/b101350p
_journal_year                    2001
_chemical_formula_moiety         'C46 H34 Cl2 N4 Ni O4, C H Cl3'
_chemical_formula_sum            'C47 H35 Cl5 N4 Ni O4'
_chemical_formula_weight         955.8
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90
_cell_angle_beta                 128.417(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.342(3)
_cell_length_b                   20.470(5)
_cell_length_c                   20.763(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      20
_cell_measurement_theta_min      17
_cell_volume                     4443.0(19)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_number            5973
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1960.0
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         1.26
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.79
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     467
_refine_ls_number_reflns         3641
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0016F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                3641
_reflns_number_total             5784
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b101350p.txt
_cod_data_source_block           6a
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-09
;
_cod_original_cell_volume        4443(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7010628
_diffrn_reflns_h_min             -14
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_diffrn_reflns_k_min             -22
_diffrn_reflns_k_max             0
_diffrn_reflns_l_min             0
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