Formation, self-assembly and transformation of a transient selenotungstate building block into clusters, chains and macrocycles
Jamie M. Cameron; Jing Gao; Laia Vila-Nadal; De-Liang Long; Leroy Cronin; Chem.Commun. 50 (2014) 2155–; doi:10.1039/c3cc49293a

data_7111991
_publ_section_title
;
 Formation, self-assembly and transformation of a transient
 selenotungstate building block into clusters, chains and macrocycles
;
_journal_name_full               Chem.Commun.
_journal_page_first              2155
_journal_paper_doi               10.1039/c3cc49293a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'H134 N12 O184 Pd6 Se6 W39'
_chemical_formula_weight         11529.49
_chemical_name_systematic
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 ?
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_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
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_cell_length_a                   30.1962(6)
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_cell_measurement_temperature    150(2)
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
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_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Gemini A Ultra CCD'
_diffrn_measurement_method       '\w & \p scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.811
_diffrn_source                   'the Enhance sealed tube'
_exptl_absorpt_coefficient_mu    20.573
_exptl_absorpt_correction_T_max  0.377
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.275
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             20224
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.084
_refine_diff_density_max         3.88
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_refine_ls_R_factor_all          0.0958
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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^)+(0.0799P)^2^+1983.5994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8218
_reflns_number_total             11646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc49293a.txt
_cod_data_source_block           jg5691
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               7111991
_shelx_estimated_absorpt_t_min   0.145
_shelx_estimated_absorpt_t_max   0.277
_shelxl_version_number           2013-4