Mixed-Metal Cluster Chemistry. 30.1Syntheses and Optical Limiting Properties of Cluster-Containing Oligo- and Polyurethanes
Randles, Michael D.; Lucas, Nigel T.; Cifuentes, Marie P.; Humphrey, Mark G.; Smith, Matthew K.; Willis, Anthony C.; Samoc, Marek; Macromolecules 40 (2007) 7807–; doi:10.1021/ma0710582

data_1505158
_publ_section_title
;
 Mixed-Metal Cluster Chemistry. 30.1Syntheses and Optical Limiting
 Properties of Cluster-Containing Oligo- and Polyurethanes
;
_journal_issue                   22
_journal_name_full               Macromolecules
_journal_page_first              7807
_journal_paper_doi               10.1021/ma0710582
_journal_volume                  40
_journal_year                    2007
_chemical_compound_source
;
local
;
_chemical_formula_moiety         ' C42.50 H56 Cl1 Ir2 Mo2 N2 O12.50 '
_chemical_formula_sum            'C42.5 H56 Cl Ir2 Mo2 N2 O12.5'
_chemical_formula_weight         1406.69
_chemical_name_systematic
; 
? 
;
_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             06-04-10
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90.8360(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2483(2)
_cell_length_b                   14.1908(4)
_cell_length_c                   37.5723(10)
_cell_measurement_reflns_used    186350
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.9
_cell_volume                     4930.5(2)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
; 
Nonius Kappa CCD 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            65025
_diffrn_reflns_theta_full        25.060
_diffrn_reflns_theta_max         25.060
_diffrn_reflns_theta_min         2.922
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.991
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            ' green '
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             2723.757
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.68
_refine_diff_density_min         -3.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1205
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         9066
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001340
_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: 
 1.48 -0.833 1.20 -0.877E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0545
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0450
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              44
_reflns_limit_l_min              0
_reflns_number_gt                4103
_reflns_number_total             8678
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ma0710582si20070508_013105.cif
_cod_data_source_block           compound8_cif
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C42.50 H56 Cl1 Ir2 Mo2 N2 O12.50 '
_cod_database_code               1505158