Control of copper(I) iodide architectures by ligand design: angular versus linear bridging ligands.
Thébault, Frédéric; Barnett, Sarah A.; Blake, Alexander J.; Wilson, Claire; Champness, Neil R.; Schröder, Martin; Inorganic chemistry 45 (2006) 6179–6187; doi:10.1021/ic052130k

data_4350160
_publ_section_title
;
 Control of copper(I) iodide architectures by ligand design: angular
 versus linear bridging ligands.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6179
_journal_page_last               6187
_journal_paper_doi               10.1021/ic052130k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C144 H144 N48 O16'
_chemical_formula_sum            'C18 H18 N6 O2'
_chemical_formula_weight         349.38
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 126.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.565(8)
_cell_length_b                   3.7140(7)
_cell_length_c                   29.750(6)
_cell_measurement_reflns_used    57683
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     3412.9(18)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  'enCIFer(Allen et al.,2004;PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius kappa CCD area detector'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'FR591 rotating anode source'
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_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            23844
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_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Needle
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Colourless
_exptl_crystal_F_000             1464
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_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3929
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_refine_ls_R_factor_all          0.133
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.057P)^2^+6.520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.160
_refine_ls_wR_factor_ref         0.182
_reflns_number_gt                2508
_reflns_number_total             3929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052130ksi20051213_112518.cif
_cod_data_source_block           4pypym
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3413.1(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4350160