Crystal structure of bis(m-phthalato-k3O,O':O'')-[1,1'-(1,10-decanediyl) bis(imidazole)-k2N:N']dicobalt(II), Co2(C8H4O4)2(C16H26N4)
Lai-Ping Zhang; Ji-Cheng Ma; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 503–; doi:

data_8102731
_publ_section_title
;
 Crystal structure of
 bis(m-phthalato-k3O,O':O'')-[1,1'-(1,10-decanediyl)
 bis(imidazole)-k2N:N']dicobalt(II), Co2(C8H4O4)2(C16H26N4)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              503
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C16 H15 Co N2 O4 '
_chemical_formula_sum            'C32 H34 Co2 N4 O8'
_chemical_formula_weight         720.49
_chemical_melting_point          ?
_chemical_name_common
;
Crystal structure of
poly{(<i>m</i>-phthalate-<i>K^3^O,O':O''</i>)-hemi[1,1'-(1,10-decanediyl)
bis(imidazole)-<i>K^2^N:N</i>']cobalt(II)}, Co(C~16~H~17~O~4~N~2~) 
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_chemical_name_systematic
;
 Crystal structure of
poly{(<i>m</i>-phthalate-<i>K^3^O,O':O''</i>)-hemi[1,1'-(1,10-decanediyl)
bis(imidazole)-<i>K^2^N:N</i>']cobalt(II)}, Co(C~16~H~17~O~4~N~2~)
;
_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                 106.533(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8370(17)
_cell_length_b                   15.262(5)
_cell_length_c                   13.674(6)
_cell_measurement_reflns_used    3248
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      4.2
_cell_volume                     3168.4(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [6]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997) [5]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15806
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.5599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                2477
_reflns_number_total             3241
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1267-3017.cff
_cod_data_source_block           c2c
_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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8102731