First mixed hydrazide/hydroxylamide metal aggregates - fine tuning the N:O content of zinc compounds
Norbert Mitzel; Raphael J. F. Berger; Roland Frohlich; Surajit Jana; Chemical Communications  (2006) –; doi:10.1039/b608135e

data_7101436
_publ_section_title
;
First mixed hydrazide/hydroxylamide metal aggregates -
fine tuning the N:O content of zinc compounds
;
_journal_issue                   38
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b608135e
_journal_year                    2006
_chemical_formula_moiety         'C34 H82 N8 O4 Zn5'
_chemical_formula_sum            'C34 H82 N8 O4 Zn5'
_chemical_formula_weight         993.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   11.369(2)
_cell_length_b                   15.909(3)
_cell_length_c                   25.860(5)
_cell_measurement_reflns_used    25240
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      3.8
_cell_volume                     4677.3(15)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE IPDS 1'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    'SHELXL 5.01'
_computing_publication_material  'SHELXL 5.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Stoe IPDS 1'
_diffrn_measurement_method       'Phi scans 0.9 deg'
_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  0.0843
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23657
_diffrn_reflns_theta_full        24.60
_diffrn_reflns_theta_max         24.60
_diffrn_reflns_theta_min         4.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.568
_exptl_absorpt_correction_T_max  0.7586
_exptl_absorpt_correction_T_min  0.5304
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3498
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+28.6066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                2902
_reflns_number_total             3498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608135e.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Pbcn
_cod_database_code               7101436