Channel architecture via self assembly of oxamide oximes complexes
Yuksel, Fatma; Gümüş, Gülay; Gürol, İlke; Ahsen, Vefa; Chumakov, Yurii; Jeanneau, Erwann; Luneau, Dominique; Dalton Transactions  (2008) 241–252; doi:10.1039/b707930c

data_7003027
_publ_section_title
;
 Channel architecture via self assembly of oxamide oximes complexes
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              241
_journal_page_last               252
_journal_paper_doi               10.1039/b707930c
_journal_year                    2008
_chemical_formula_moiety         'C36 H74 N8 Ni O4, 2(C H4 O)'
_chemical_formula_sum            'C38 H82 N8 Ni O6'
_chemical_formula_weight         805.83
_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
_audit_creation_date             07-07-10
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                75.7560(10)
_cell_angle_beta                 81.4240(10)
_cell_angle_gamma                83.2600(10)
_cell_formula_units_Z            1
_cell_length_a                   8.9868(3)
_cell_length_b                   9.3738(3)
_cell_length_c                   15.3050(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    160
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1231.31(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8758
_diffrn_reflns_theta_full        25.818
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         1.384
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.96
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0743
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2656
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.000153
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.55 1.04 1.03
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1525
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.0977
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2656
_reflns_number_total             5573
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0873
_oxford_refine_ls_scale          0.636(3)
_oxford_reflns_number_all        5553
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title '401 in P-1'
_cod_data_source_file            b707930c.txt
_cod_data_source_block           VAC8Ni4
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1231.31(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C38 H82 N8 Ni1 O6'
_cod_database_code               7003027