Metal-induced gelation in dipyridyl ureas
Byrne, Peter; Lloyd, Gareth O.; Applegarth, Lucas; Anderson, Kirsty M.; Clarke, Nigel; Steed, Jonathan W.; New Journal of Chemistry 34 (2010) 2261–; doi:10.1039/c0nj00278j

data_7053601
_publ_section_title
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 Metal-induced gelation in dipyridyl ureas
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2261
_journal_paper_doi               10.1039/c0nj00278j
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C14 H28 Cu N8 O14'
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_chemical_name_systematic
;
?
;
_space_group_IT_number           2
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.399(4)
_cell_angle_beta                 106.638(4)
_cell_angle_gamma                98.603(4)
_cell_formula_units_Z            1
_cell_length_a                   7.4582(11)
_cell_length_b                   9.4917(14)
_cell_length_c                   9.6997(14)
_cell_measurement_reflns_used    808
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.701
_cell_measurement_theta_min      2.450
_cell_volume                     576.10(15)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    Xseed
_computing_publication_material  Xseed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  sMART-6k
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            8766
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_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.9035
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             309
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_refine_ls_R_factor_all          0.0676
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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^)+(0.0639P)^2^+0.0054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                2609
_reflns_number_total             3371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00278j.txt
_cod_data_source_block           z:\xraydata\peter\07srv5~3\work\xm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053601