<i>catena</i>-Poly[[[diaquabis(<i>N</i>,<i>N</i>-dimethylformamide)cobalt(II)]-μ-1,4-benzenedicarboxylato-κ^2^<i>O</i>:<i>O</i>'] <i>N</i>,<i>N</i>-dimethylformamide solvate monohydrate]
Chun-Xiao Jia; Acta Crystallographica Section E 63 (2007) m615–m616; doi:10.1107/S1600536807002942

data_2212252
_publ_section_title
;<i>catena</i>-Poly[[[diaquabis(<i>N</i>,<i>N</i>-dimethylformamide)cobalt(II)]-\m-1,4-benzenedicarboxylato-\k^2^<i>O</i>:<i>O</i>']
 <i>N</i>,<i>N</i>-dimethylformamide solvate monohydrate]
;
_journal_coeditor_code           IS2134
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m615
_journal_page_last               m616
_journal_paper_doi               10.1107/S1600536807002942
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co (C8 H4 O4) (C3 H7 N O)2 (H2 O)2], C3 H7 N O, H2 O'
_chemical_formula_moiety         'C17 H31 Co N3 O10, C3 H7 N O, H2 O'
_chemical_formula_sum            'C20 H40 Co N4 O12'
_chemical_formula_weight         587.49
_chemical_name_systematic
;
catena-Poly[[[diaquabis(N,N'-dimethylformamide)cobalt(II)]-
\m-1,4-benzenedicarboxylato-\k^2^O:O'] N,N'-dimethylformamide solvate
monohydrate]
;
_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                83.5980(10)
_cell_angle_beta                 74.2890(10)
_cell_angle_gamma                61.7440(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6025(10)
_cell_length_b                   8.9590(11)
_cell_length_c                   11.4191(13)
_cell_measurement_reflns_used    3123
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.58
_cell_volume                     746.09(15)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0109
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4033
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             311
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2590
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0757P)^2^+0.5318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                2421
_reflns_number_total             2590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2134.cif
_cod_data_source_block           I
_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 2.4.1 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 'Triclinic' changed to 'triclinic'
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_database_code               2212252
_cod_database_fobs_code          2212252