Formation of three new metal organic hybrids of Cd(ii) with N,N′ donor spacer: an in situ perchlorate to chloride transformation
Bhattacharya, Biswajit; Dey, Rajdip; Maity, Dilip Kumar; Ghoshal, Debajyoti; CrystEngComm 15 (2013) 9457–; doi:10.1039/c3ce40754c

data_7214555
_publ_section_title
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 Formation of three new metal organic hybrids of Cd(ii) with N,N&#x2032;
 donor spacer: an in situ perchlorate to chloride transformation
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9457
_journal_paper_doi               10.1039/c3ce40754c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C16 H22 Cd N4 O8'
_chemical_formula_weight         510.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      2.5
_cell_volume                     491.575(12)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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
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_diffrn_reflns_av_sigmaI/netI    0.0186
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_diffrn_reflns_theta_max         27.60
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_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.8234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.4
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_refine_diff_density_max         0.336
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0180
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.0752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                2258
_reflns_number_total             2274
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce40754c.txt
_cod_data_source_block           DG3
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_data_collection' tag replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        491.575(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214555