Self-assembly of novel 3d‒4d‒4f heterometal‒organic framework based on double-stranded helical motifs
Zhao, Xiao-Qing; Zhao, Bin; Shi, Wei; Cheng, Peng; Liao, Dai-Zheng; Yan, Shi-Ping; Dalton Transactions  (2009) 2281–2283; doi:10.1039/b821295n

data_7000834
_publ_section_title
;
 Self-assembly of novel 3d--4d--4f heterometal--organic framework based
 on double-stranded helical motifs
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2281
_journal_page_last               2283
_journal_paper_doi               10.1039/b821295n
_journal_year                    2009
_chemical_formula_moiety         'C21 H36 Cd Co N3 O29 Sm'
_chemical_formula_sum            'C21 H36 Cd Co N3 O29 Sm'
_chemical_formula_weight         1116.21
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9565(18)
_cell_length_b                   24.590(5)
_cell_length_c                   18.107(5)
_cell_measurement_reflns_used    8567
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9283
_cell_measurement_theta_min      2.0435
_cell_volume                     3747.2(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28110
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.0800
_exptl_crystal_size_mid          0.0600
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         2.466
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         6556
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0657
_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^)+(0.0000P)^2^+3.2596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                6174
_reflns_number_total             6556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821295n.txt
_cod_data_source_block           r71022b
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3747.2(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7000834