A robust microporous 3D cobalt(II) coordination polymer with new magnetically frustrated 2D lattices: single-crystal transformation and guest modulation of cooperative magnetic properties.
Zeng, Ming-Hua; Feng, Xiao-Long; Zhang, Wei-Xiong; Chen, Xiao-Ming; Dalton transactions (Cambridge, England : 2003)  (2006) 5294–5303; doi:10.1039/b603337g

data_7007311
_publ_section_title
;
 A robust microporous 3D cobalt(II) coordination polymer with new
 magnetically frustrated 2D lattices: single-crystal transformation and
 guest modulation of cooperative magnetic properties.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5294
_journal_page_last               5303
_journal_paper_doi               10.1039/b603337g
_journal_year                    2006
_chemical_formula_moiety         'C10 H7 Co2 N O7, C H3 N O'
_chemical_formula_sum            'C11 H10 Co2 N2 O8'
_chemical_formula_weight         416.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 129.070(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.702(3)
_cell_length_b                   10.0616(11)
_cell_length_c                   15.0200(17)
_cell_measurement_temperature    93(2)
_cell_volume                     2781.0(6)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7199
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.431
_exptl_absorpt_correction_T_max  0.9306
_exptl_absorpt_correction_T_min  0.7792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2673
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+4.9841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                2176
_reflns_number_total             2673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603337g.txt
_cod_data_source_block           1.HCONH2@93k
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2780.9(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7007311