A three-dimensional porous metal‒organic framework [Fe2L3·(DMF)7·(C4H10O)0.5] constructed from triple-helices {L = bis[2,4-dihydroxybenzaldehyde]hydrazone}
Hong, Mo; Dong, Guo; Chun-ying, Duan; Yu-ting, Li; Qing-jin, Meng; J. Chem. Soc., Dalton Trans.  (2002) 3422–; doi:10.1039/B206702A

data_7702870
_publ_section_title
;
 A three-dimensional porous metal--organic framework
 [Fe2L3&#x00B7;(DMF)7&#x00B7;(C4H10O)0.5] constructed from triple-helices
 {L = bis[2,4-dihydroxybenzaldehyde]hydrazone}
;
_journal_issue                   18
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3422
_journal_paper_doi               10.1039/B206702A
_journal_year                    2002
_chemical_formula_sum            'C65 H84 Fe2 N13 O19.5'
_chemical_formula_weight         1471.15
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 112.501(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.682(3)
_cell_length_b                   23.465(3)
_cell_length_c                   14.912(2)
_cell_measurement_reflns_used    3109
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.20
_cell_volume                     7655.7(17)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0975
_diffrn_reflns_av_sigmaI/netI    0.1891
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18224
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.8719
_exptl_absorpt_correction_T_min  0.8436
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3092
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     437
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                2874
_reflns_number_total             6590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206702a.txt
_cod_data_source_block           complex_1
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        7656.0(18)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_original_formula_sum        'C65 H84 Fe2 N13 O19.50'
_cod_database_code               7702870