Self-assembled polynuclear clusters derived from some flexible polydentate dihydrazide ligands.
Zhao, Liang; Niel, Virginie; Thompson, Laurence K.; Xu, Zhiqiang; Milway, Victoria A.; Harvey, Rosemary G.; Miller, David O.; Wilson, Claire; Leech, Michael; Howard, Judith A. K.; Heath, Sarah L.; Dalton transactions (Cambridge, England : 2003)  (2004) 1446–1455; doi:10.1039/b317091h

data_7014008
_publ_section_title
;
 Self-assembled polynuclear clusters derived from some flexible
 polydentate dihydrazide ligands.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1446
_journal_page_last               1455
_journal_paper_doi               10.1039/b317091h
_journal_year                    2004
_chemical_formula_sum            'C56 H60 Br6 Co4 N32 O12'
_chemical_formula_weight         2088.54
_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   'geometrically placed, H2O not located'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.953(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.664(2)
_cell_length_b                   17.8963(12)
_cell_length_c                   35.999(2)
_cell_measurement_reflns_used    8027
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      3.35
_cell_volume                     18758(2)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2002)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT version 6.36a (Bruker, 2002)'
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 1997); SQUEEZE - Sluis, P. v.d.; Spek, A. L.
Acta Crystallogr., Sect A 1990, 46, 194-201.; PLATON (Spek, 2002)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'BRUKER SMART 1K CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            41461
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    3.315
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP, SHELXTL v6.12'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8272
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.837
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         16359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1032P)^2] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                9140
_reflns_number_total             16359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b317091h.txt
_cod_data_source_block           sqz_(4)
_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_sg_symbol_H-M      'C 2/c'
_cod_database_code               7014008