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_7033132
_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            'C38 H40 Hg2 N10 O9'
_chemical_formula_weight         1181.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 91.038(3)
_cell_angle_gamma                90
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_cell_length_a                   11.7067(2)
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_cell_length_c                   22.2277(8)
_cell_measurement_reflns_used    13517
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7975
_cell_measurement_theta_min      3.0457
_cell_volume                     4007.72(19)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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;
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            colourless
_exptl_crystal_density_diffrn    1.959
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_refine_ls_number_reflns         7030
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_refine_ls_R_factor_all          0.0320
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                6428
_reflns_number_total             7030
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02111h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7033132--7033133.cif.'
_cod_database_code               7033132