Increasing nuclearity of secondary building units in porous cobalt(ii) metal-organic frameworks: Variation in structure and H(2) adsorption.
Jia, Junhua; Athwal, Harprit Singh; Blake, Alexander J.; Champness, Neil R.; Hubberstey, Peter; Schröder, Martin; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12342–12349; doi:10.1039/c1dt10901d

data_7017272
_publ_section_title
;
 Increasing nuclearity of secondary building units in porous cobalt(ii)
 metal-organic frameworks: Variation in structure and H(2) adsorption.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12342
_journal_page_last               12349
_journal_paper_doi               10.1039/c1dt10901d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C29 H21 Co2 N3 O9, 1.75(C3 H7 N O)'
_chemical_formula_sum            'C34.25 H33.25 Co2 N4.75 O10.75'
_chemical_formula_weight         801.27
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIfer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.030(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.287(1)
_cell_length_b                   28.242(3)
_cell_length_c                   16.667(2)
_cell_measurement_reflns_used    3034
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.3
_cell_volume                     4338.6(8)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27393
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS version 2.05; Bruker, 2003)'
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.029
_platon_squeeze_details
;
279 electrons/unit cell were assigned as 7DMF molecules/unit cell.
They have been included in the formula as 1.75 DMF per asymmetric unit.

H atoms on C1NA and C1NB of the coordinated DMF molecule were not located
but have been included in the formula.
;
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.70
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.087P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.139
_refine_ls_wR_factor_ref         0.148
_reflns_number_gt                5280
_reflns_number_total             10111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10901d.txt
_cod_data_source_block           compound_1
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom + difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        4339(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7017272