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_1544055
_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         'C50 H50 Cu3 N4 O10'
_chemical_formula_sum            'C50 H50 Cu3 N4 O10'
_chemical_formula_weight         1057.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8013(18)
_cell_length_b                   24.965(5)
_cell_length_c                   22.396(5)
_cell_measurement_reflns_used    11089
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.300
_cell_measurement_theta_min      0.736
_cell_volume                     4918.9(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43817
_diffrn_reflns_theta_full        27.30
_diffrn_reflns_theta_max         27.30
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'red green'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.929
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0059(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1741P)^2^+6.4999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.231
_reflns_number_gt                6291
_reflns_number_total             11089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-518-527-3.cif
_cod_data_source_block           3
_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 
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_cod_original_cell_volume        4918.9(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1544055