A microporous metal‒organic framework constructed from a 1D column made of linear trinuclear manganese secondary building units
Jeong, Sehyun; Choi, Jungwook; Park, Mira; Oh, Minhak; Moon, Dohyun; Lah, Myoung Soo; CrystEngComm 12 (2010) 2179–; doi:10.1039/b927590h

data_7212426
_publ_section_title
;
 A microporous metal--organic framework constructed from a 1D column made
 of linear trinuclear manganese secondary building units
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2179
_journal_paper_doi               10.1039/b927590h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         Mn3C42H32N2O14','C1.5H3.5N0.5O0.5
_chemical_formula_sum            'C43.5 H35.5 Mn3 N2.5 O14.5'
_chemical_formula_weight         990.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                102.14(3)
_cell_angle_beta                 101.47(3)
_cell_angle_gamma                95.13(3)
_cell_formula_units_Z            2
_cell_length_a                   12.283(3)
_cell_length_b                   13.386(3)
_cell_length_c                   13.931(3)
_cell_measurement_reflns_used    10116
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      31.76
_cell_measurement_theta_min      1.73
_cell_volume                     2173.9(10)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Diamond 3.1e,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal monochromator'
_diffrn_radiation_source         'Fixed gap multiple wiggler beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19968
_diffrn_reflns_theta_full        31.76
_diffrn_reflns_theta_max         31.76
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.9463
_exptl_absorpt_correction_T_min  0.8655
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         10116
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                8244
_reflns_number_total             10116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927590h.txt
_cod_data_source_block           p8_111tr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2173.9(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C43.50 H35.50 Mn3 N2.50 O14.50'
_cod_database_code               7212426