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_7017273
_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         'C13 H7 N O4 Co, 2(C3 H7 N O)'
_chemical_formula_sum            'C19 H21 Co N3 O6'
_chemical_formula_weight         446.32
_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   'geometrically placed+difmap'
_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                 114.793(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.850(2)
_cell_length_b                   13.853(2)
_cell_length_c                   13.944(2)
_cell_measurement_reflns_used    1190
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      2.4
_cell_volume                     2078.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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
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_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.078
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11203
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS V2.10; Sheldrick, 1996)'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.608
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.88
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    'riding model+rigid rotor for Me groups'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4644
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.0753
_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^)+(0.083P)^2^+8.342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.181
_refine_ls_wR_factor_ref         0.197
_reflns_number_gt                3461
_reflns_number_total             4644
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c1dt10901d.txt
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 
;
_cod_original_cell_volume        2078.0(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7017273