Temperature-dependent assemblies from a 2-D triple-stranded meso-helical layer to a 3-D chain-layer metal-organic framework.
Jin, Hong-Guang; Hong, Xu-Jia; Li, Jing; Yan, Yuan-Zhao; Liu, Yi-Ting; Xu, Shi-Hai; Cai, Yue-Peng; Dalton transactions (Cambridge, England : 2003) 41 (2012) 14239–14243; doi:10.1039/c2dt32234j

data_7020606
_publ_section_title
;
 Temperature-dependent assemblies from a 2-D triple-stranded meso-helical
 layer to a 3-D chain-layer metal-organic framework.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14239
_journal_page_last               14243
_journal_paper_doi               10.1039/c2dt32234j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C27 H29 Dy2 N3 O16'
_chemical_formula_weight         976.53
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.677(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.5222(14)
_cell_length_b                   14.6134(19)
_cell_length_c                   39.044(5)
_cell_measurement_reflns_used    1712
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.64
_cell_measurement_theta_min      2.39
_cell_volume                     5997.1(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15270
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.030
_exptl_absorpt_correction_T_max  0.5191
_exptl_absorpt_correction_T_min  0.3546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5392
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                3647
_reflns_number_total             5392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32234j.txt
_cod_data_source_block           892852(2)
_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        5997.0(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7020606