Hydrogen Bonding Cavities Regulating Redox Behavior and Binding of Metal-Bound Ligands
Metteau, Laurent; Parsons, Simon; Mareque-Rivas, Juan C.; Inorganic Chemistry 45 (2006) 6601–6603; doi:10.1021/ic0612193

data_4332993
_publ_section_title
;
 Hydrogen Bonding Cavities Regulating Redox Behavior and Binding of
 Metal-Bound Ligands
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6601
_journal_page_last               6603
_journal_paper_doi               10.1021/ic0612193
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'L.Matteau LM137B '
_chemical_formula_moiety         'C36 H45 N6.88 O2.25 Zn1'
_chemical_formula_sum            'C36 H45 N6.88 O2.25 Zn'
_chemical_formula_weight         675.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-03-29
_audit_creation_method           CRYSTALS_ver_12.83
_cell_angle_alpha                90
_cell_angle_beta                 115.455(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.305(2)
_cell_length_b                   11.4590(11)
_cell_length_c                   32.481(3)
_cell_measurement_reflns_used    6925
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     7159.9(12)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.064
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11683
_diffrn_reflns_theta_full        25.447
_diffrn_reflns_theta_max         25.447
_diffrn_reflns_theta_min         0.985
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             2857
_exptl_crystal_recrystallization_method
;
From CD3CN
;
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0869
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         7781
_refine_ls_number_restraints     753
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.009037
_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: 
 2.95 2.68 3.03 0.853 0.479 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0856
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0782
_reflns_limit_h_max              22
_reflns_limit_h_min              -25
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              0
_reflns_number_gt                7781
_reflns_number_total             11683
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.40
_oxford_diffrn_Wilson_scale      62.57
_oxford_refine_ls_scale          0.1477(3)
_oxford_structure_analysis_title 'jm6004 in P2(1)/c'
_cod_data_source_file            ic0612193sup1.cif
_cod_data_source_block           jm6004
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        7159.8(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C36 H45 N6.88 O2.25 Zn1'
_cod_database_code               4332993