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_7022112
_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         'C60 H76 Cd N6'
_chemical_formula_sum            'C60 H76 Cd N6'
_chemical_formula_weight         993.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.12
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.739
_cell_length_b                   20.900
_cell_length_c                   23.604
_cell_measurement_reflns_used    7132
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.20
_cell_volume                     5256.949
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49217
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_correction_T_min  0.9219
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   brukarsadbas
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.138
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     652
_refine_ls_number_reflns         9219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+10.0130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                8135
_reflns_number_total             9219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31755a.txt
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        5257.0
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7022112