Structural diversity in heteroleptic dipyrrinato copper(II) complexes
Rakesh Kumar Gupta; Rampal Pandey; Amit Kumar; K.V. Ramanujachary; Samuel E. Lofland; Daya Shankar Pandey; Inorganica Chimica Acta  (2014) 518–527; doi:10.1016/j.ica.2013.09.044

data_1544054
_publ_section_title
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 Structural diversity in heteroleptic dipyrrinato copper(II) complexes
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_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              518
_journal_page_last               527
_journal_paper_doi               10.1016/j.ica.2013.09.044
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety         'C52 H34 Cu2 F12 N6 O6'
_chemical_formula_sum            'C52 H34 Cu2 F12 N6 O6'
_chemical_formula_weight         1193.93
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                92.411(3)
_cell_angle_beta                 96.553(4)
_cell_angle_gamma                98.142(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4308(4)
_cell_length_b                   12.4220(5)
_cell_length_c                   21.3888(9)
_cell_measurement_reflns_used    8655
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.832
_cell_measurement_theta_min      0.766
_cell_volume                     2459.90(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  none
_diffrn_measurement_method       none
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17616
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.092
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         8634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0776P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                5966
_reflns_number_total             8634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-518-527-2.cif
_cod_data_source_block           2
_cod_depositor_comments
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The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.09.044' was changed to
'10.1016/j.ica.2013.09.044'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_sg_symbol_Hall     '-p -1'
_cod_database_code               1544054