Crystal-to-crystal transformations in heterometallic yttrium(iii)‒copper(i) iodide derivatives in a confined solvent-free environment: Influence of solvated yttrium cations on the nuclearity and dimensionality of iodocuprate clusters
Mishra, Shashank; Jeanneau, Erwann; Chermette, Henry; Daniele, Stéphane; Hubert-Pfalzgraf, Liliane G.; Dalton Transactions  (2008) 620–630; doi:10.1039/b709338a

data_7003042
_publ_section_title
;
 Crystal-to-crystal transformations in heterometallic
 yttrium(iii)--copper(i) iodide derivatives in a confined solvent-free
 environment: Influence of solvated yttrium cations on the nuclearity
 and dimensionality of iodocuprate clusters
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              620
_journal_page_last               630
_journal_paper_doi               10.1039/b709338a
_journal_year                    2008
_chemical_formula_moiety         'C18 H50 N2 O8 S6 Y, Cu I3, I'
_chemical_formula_sum            'C18 H50 Cu I4 N2 O8 S6 Y'
_chemical_formula_weight         1275.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-05-25
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.5889(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.91460(20)
_cell_length_b                   11.70160(20)
_cell_length_c                   37.89470(70)
_cell_measurement_reflns_used    4587
_cell_measurement_temperature    150
_cell_measurement_theta_max      20.389
_cell_measurement_theta_min      0.407
_cell_volume                     4367.38(14)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            43392
_diffrn_reflns_theta_full        25.080
_diffrn_reflns_theta_max         28.180
_diffrn_reflns_theta_min         1.082
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.957
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_description       needle
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.65
_refine_diff_density_min         -3.11
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1436
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3531
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.000828
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
2.39 0.677 2.00
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0929
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0758
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              49
_reflns_limit_l_min              0
_reflns_number_gt                3531
_reflns_number_total             8865
_reflns_threshold_expression     I>3.0\s(I)
_oxford_refine_ls_scale          0.1230(4)
_cod_data_source_file            b709338a.txt
_cod_data_source_block           complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4367.379(141)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C18 H50 Cu1 I4 N2 O8 S6 Y1'
_cod_database_code               7003042