Positional disorder of Cu(ii) ions in a cluster: a novel heptanuclear Cu(ii) core supported by 4-bromo-3,5-dimethylpyrazolate
Xu, Yanqing; Xia, Peilei; Wang, Xiuteng; Wei, Wei; Zhang, Fanzhou; Hu, Changwen; CrystEngComm 13 (2011) 2820–; doi:10.1039/c0ce00933d

data_7205874
_publ_section_title
;
 Positional disorder of Cu(ii) ions in a cluster: a novel heptanuclear
 Cu(ii) core supported by 4-bromo-3,5-dimethylpyrazolate
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2820
_journal_paper_doi               10.1039/c0ce00933d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C50 H85 Br6 Cl4 Cu7 N17 O9'
_chemical_formula_sum            'C50 H85 Br6 Cl4 Cu7 N17 O9'
_chemical_formula_weight         2134.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.222(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.261(4)
_cell_length_b                   13.8565(19)
_cell_length_c                   24.237(4)
_cell_measurement_reflns_used    5800
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      3.0867
_cell_volume                     7501(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000) '
_computing_data_collection       'CrystalClear (Rigaku, 2000) '
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
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_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29842
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    5.345
_exptl_absorpt_correction_T_max  0.6170
_exptl_absorpt_correction_T_min  0.2970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             4228
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.083
_refine_diff_density_min         -2.497
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8322
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+211.8803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1729
_reflns_number_gt                7225
_reflns_number_total             8322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00933d.txt
_cod_data_source_block           e:\chemte~1\cgd\def-cd~1\bo324
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        7501.0(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7205874