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_7205875
_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         C54H96Br6Cl4Cu7N20O12
_chemical_formula_sum            'C54 H96 Br6 Cl4 Cu7 N20 O12'
_chemical_formula_weight         2283.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.3342(13)
_cell_length_b                   22.3283(12)
_cell_length_c                   14.4168(8)
_cell_measurement_reflns_used    5800
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      3.0867
_cell_volume                     7833.2(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000) '
_computing_data_collection       'CrystalClear (Rigaku, 2000) '
_computing_data_reduction        'CrystalClear (Rigaku, 2000) '
_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      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38078
_diffrn_reflns_theta_full        23.97
_diffrn_reflns_theta_max         23.97
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    5.125
_exptl_absorpt_correction_T_max  0.359
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tetragonal pyramid-like'
_exptl_crystal_F_000             4404
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.277
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+20.5466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                4634
_reflns_number_total             6271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00933d.txt
_cod_data_source_block           e:\student\xpl\cc\cu7-dmf\cdata\a
_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_sg_symbol_H-M      Pnma
_cod_original_formula_sum        C54H96Br6Cl4Cu7N20O12
_cod_database_code               7205875