Varying coordination modes of amide ligand in group 12 Hg(II) and Cd(II) complexes: synthesis, crystal structure and nonlinear optical properties.
Mobin, Shaikh M.; Mishra, Veenu; Rai, Dhirendra K.; Dota, Krithika; Dharmadhikari, Aditya K.; Dharmadhikari, Jayashree A.; Mathur, Deepak; Mathur, Pradeep; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1933–1941; doi:10.1039/c4dt02111h

data_7033133
_publ_section_title
;
 Varying coordination modes of amide ligand in group 12 Hg(II) and Cd(II)
 complexes: synthesis, crystal structure and nonlinear optical properties.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1933
_journal_page_last               1941
_journal_paper_doi               10.1039/c4dt02111h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C76 H80 Cd3 Cl6 N20 O14'
_chemical_formula_weight         2047.50
_chemical_name_systematic
;
 ?
;
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_cell_length_b                   13.9789(2)
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_cell_volume                     8382.0(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
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_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
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_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
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_exptl_crystal_F_000             4136
_exptl_crystal_size_max          0.230
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_refine_diff_density_max         1.820
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_refine_ls_number_reflns         8095
_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1294P)^2^+24.7563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.1939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7805
_reflns_number_total             8095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02111h2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033132--7033133.cif.
;
_cod_database_code               7033133