Isolation of a Metastable Intermediate in a Heterometallic Cu(II)-Hg(II) 1D Polymeric Chain: Synthesis, Crystal Structure, and Photophysical Properties.
Mobin, Shaikh M.; Mishra, Veenu; Chaudhary, Archana; Inorganic chemistry 54 (2015) 1293–1299; doi:10.1021/ic502514e

data_4342221
_publ_section_title
;
 Isolation of a Metastable Intermediate in a Heterometallic Cu(II)-Hg(II)
 1D Polymeric Chain: Synthesis, Crystal Structure, and Photophysical
 Properties.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1293
_journal_page_last               1299
_journal_paper_doi               10.1021/ic502514e
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C27 H30 Cu Hg N2 O7'
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_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_hydrogens   geom
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_cell_length_a                   12.8050(11)
_cell_length_b                   21.5075(16)
_cell_length_c                   10.2905(7)
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_cell_measurement_temperature    153(2)
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_cell_measurement_theta_min      2.9502
_cell_volume                     2732.2(4)
_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
_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
_diffrn_measured_fraction_theta_full 0.998
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_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20148
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    6.438
_exptl_absorpt_correction_T_max  0.7390
_exptl_absorpt_correction_T_min  0.4882
_exptl_absorpt_correction_type   multi-scan
_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            green
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
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_exptl_crystal_size_max          0.13
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4803
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_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+20.4642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                3651
_reflns_number_total             4803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502514e_si_006.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342221--4342223.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4342221