Construction of porous Mn(ii)-based metal‒organic frameworks by flexible hexacarboxylic acid and rigid coligands
Yi, Fei-Yan; Dang, Song; Yang, Weiting; Sun, Zhong-Ming; CrystEngComm 15 (2013) 8320–; doi:10.1039/c3ce41406j

data_7211181
_publ_section_title
;
 Construction of porous Mn(ii)-based metal--organic frameworks by flexible
 hexacarboxylic acid and rigid coligands
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              8320
_journal_paper_doi               10.1039/c3ce41406j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C64 H54 Mn3 N4 O21'
_chemical_formula_weight         1379.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   47.138(12)
_cell_length_b                   75.02(2)
_cell_length_c                   10.521(3)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      1.02
_cell_volume                     37205(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0992
_diffrn_reflns_av_sigmaI/netI    0.1496
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       92
_diffrn_reflns_limit_k_min       -91
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            51652
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M. (2008). SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             11344
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.054(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         17282
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                8708
_reflns_number_total             17282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41406j.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        37203(17)
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7211181