A nonanuclear copper(II) cluster incorporating endogenous alkoxo- and exogenous hydroxo bridges containing [Cu3(μ3-OH)] cores
Khanra, Sumit; Weyhermüller, Thomas; Chaudhuri, Phalguni; Dalton Transactions  (2009) 3847–3853; doi:10.1039/b900711c

data_7001268
_publ_section_title
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 A nonanuclear copper(II) cluster incorporating endogenous alkoxo- and
 exogenous hydroxo bridges containing [Cu3(\m3-OH)] cores
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3847
_journal_page_last               3853
_journal_paper_doi               10.1039/b900711c
_journal_year                    2009
_chemical_formula_moiety         '(C94 H104 Cu9 N8 O18), 2 (Cl O4), 6 (C H4 O)'
_chemical_formula_sum            'C100 H128 Cl2 Cu9 N8 O32'
_chemical_formula_weight         2596.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.714(3)
_cell_angle_beta                 112.031(3)
_cell_angle_gamma                101.112(3)
_cell_formula_units_Z            1
_cell_length_a                   13.0636(4)
_cell_length_b                   15.2420(6)
_cell_length_c                   16.0330(6)
_cell_measurement_reflns_used    14816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.04
_cell_volume                     2643.3(2)
_computing_cell_refinement       'DENZO/Scalepack, Nonius Collect Software'
_computing_data_collection       'Collect, Nonius Collect Software'
_computing_data_reduction        'DENZO/Scalepack, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
'952 images at 1.0 deg stepwise rotation in omega, 50 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            66247
_diffrn_reflns_theta_full        31.10
_diffrn_reflns_theta_max         31.10
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_T_max  0.8389
_exptl_absorpt_correction_T_min  0.7183
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             1335
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.541
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         16905
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0416P)^2^+3.2530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                13593
_reflns_number_total             16905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900711c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+3.2530P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+3.2530P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001268