Dynamic Interconversion of Amorphous Microparticles and Crystalline Rods in Salen-Based Homochiral Infinite Coordination Polymers
You-Moon Jeon; Jungseok Heo; Chad A. Mirkin; Journal of the American Chemical Society 129 (2007) 7480–7481; doi:10.1021/ja071046w

data_4109540
_publ_section_title
;
 Dynamic Interconversion of Amorphous Microparticles and Crystalline Rods
 in Salen-Based Homochiral Infinite Coordination Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7480
_journal_page_last               7481
_journal_paper_doi               10.1021/ja071046w
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C57.5 H69.5 N4.5 Ni2 O9'
_chemical_formula_weight         1085.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.609(2)
_cell_angle_beta                 70.501(2)
_cell_angle_gamma                67.214(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3754(12)
_cell_length_b                   15.3953(14)
_cell_length_c                   15.7098(15)
_cell_measurement_reflns_used    6151
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.45
_cell_volume                     2733.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.1018
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25622
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.8313
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       column
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.597
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1313
_refine_ls_number_reflns         22126
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1375P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2447
_reflns_number_gt                12941
_reflns_number_total             22126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja071046wsi20070430_012922.cif
_cod_data_source_block           C57.50H69.50N4.50Ni2O9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'const' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_formula_sum        'C57.50 H69.50 N4.50 Ni2 O9'
_cod_database_code               4109540