Zn(II), Cd(II) and Cu(II) complexes of 2,5-bis{N-(2,6-diisopropylphenyl)iminomethyl}pyrrole: synthesis, structures and their high catalytic activity for efficient cyclic carbonate synthesis.
Vignesh Babu, Heeralal; Muralidharan, Krishnamurthi; Dalton transactions (Cambridge, England : 2003) 42 (2013) 1238–1248; doi:10.1039/c2dt31755a

data_7022113
_publ_section_title
;
 Zn(II), Cd(II) and Cu(II) complexes of
 2,5-bis{N-(2,6-diisopropylphenyl)iminomethyl}pyrrole: synthesis,
 structures and their high catalytic activity for efficient cyclic
 carbonate synthesis.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1238
_journal_page_last               1248
_journal_paper_doi               10.1039/c2dt31755a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C61 H80 Cd N6 O'
_chemical_formula_sum            'C61 H80 Cd N6 O'
_chemical_formula_weight         1025.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
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_symmetry_space_group_name_Hall  '-P 2ac 2n'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -25
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54127
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_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.9436
_exptl_absorpt_correction_T_min  0.9134
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   brukarsadbas
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.22
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_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.583
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5296
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_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0349P)^2^+7.9780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                5024
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31755a.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5799.7
_cod_original_sg_symbol_H-M      'Pnma '
_cod_database_code               7022113