Structural diversity in a series of metal‒organic frameworks (MOFs) composed of divalent transition metals, 4,4′-bipyridine and a flexible carboxylic acid
Pachfule, Pradip; Panda, Tamas; Dey, Chandan; Banerjee, Rahul; CrystEngComm 12 (2010) 2381–; doi:10.1039/c000723d

data_7212479
_publ_section_title
;
 Structural diversity in a series of metal--organic frameworks (MOFs)
 composed of divalent transition metals, 4,4&#x2032;-bipyridine and a
 flexible carboxylic acid
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2381
_journal_paper_doi               10.1039/c000723d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C27 H33 Mn N3 O5'
_chemical_formula_sum            'C27 H33 Mn N3 O5'
_chemical_formula_weight         534.50
_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
_cell_angle_alpha                71.530(3)
_cell_angle_beta                 89.774(3)
_cell_angle_gamma                74.903(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8816(16)
_cell_length_b                   10.2469(18)
_cell_length_c                   15.551(3)
_cell_measurement_reflns_used    2592
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.43
_cell_measurement_theta_min      2.38
_cell_volume                     1291.3(4)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14927
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.9486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismic
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.0193(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0554P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                3755
_reflns_number_total             5891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000723d.txt
_cod_data_source_block           Mn-ADA-1
_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_sg_symbol_H-M      P-1
_cod_database_code               7212479