<i>catena</i>-Poly[[[diaqua(isophthalato)]cobalt(II)]-μ-1,4-diazabicyclo[2.2.2]octane] <i>N</i>,<i>N</i>-dimethylformamide solvate]: a chiral one-dimensional coordination polymer
Ai-Qing Ma; Acta Crystallographica Section E 63 (2007) m1073–m1075; doi:10.1107/S1600536807011865

data_2212844
_publ_section_title
;<i>catena</i>-Poly[[[diaqua(isophthalato)]cobalt(II)]-\m-1,4-diazabicyclo[2.2.2]octane]
 <i>N</i>,<i>N</i>-dimethylformamide solvate]: a chiral one-dimensional
 coordination polymer
;
_journal_coeditor_code           CV2215
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1073
_journal_page_last               m1075
_journal_paper_doi               10.1107/S1600536807011865
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co (C8 H4 O4) (C6 H12 N2) (H2 O)2], C3 H7 N O'
_chemical_formula_moiety         'C14 H20 Co N2 O6, C3 H7 N O'
_chemical_formula_sum            'C17 H27 Co N3 O7'
_chemical_formula_weight         444.35
_chemical_name_systematic
;
catena-Poly[[[diaqua(isophthalato)]cobalt(II)]-\m-1,4-
diazabicyclo[2.2.2]octane] N,N-dimethylformamide solvate]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.527(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2555(4)
_cell_length_b                   21.7461(12)
_cell_length_c                   7.1786(4)
_cell_measurement_reflns_used    3223
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.84
_cell_volume                     973.48(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5236
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.483
_refine_ls_abs_structure_details 'Flack (1983), 1527 Friedel pairs'
_refine_ls_abs_structure_Flack   0.010(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3353
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0818P)^2^+0.498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                3262
_reflns_number_total             3353
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2215.cif
_cod_data_source_block           I
_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 

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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2212844
_cod_database_fobs_code          2212844