Crystal structure of catena-(m2-5-hydroxybenzene-1,3-dicarboxylato)-(m2-1,1'-(1,4-butyl)bis(imidazole))-cobalt(II), Co(C8H4O5)(C10H14N4)
Rui-Li Fu; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 281–; doi:

data_8103345
_publ_section_title
;
 Crystal structure of
 catena-(m2-5-hydroxybenzene-1,3-dicarboxylato)-(m2-1,1'-(1,4-butyl)bis(imidazole))-cobalt(II),
 Co(C8H4O5)(C10H14N4)
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              281
_journal_volume                  227
_journal_year                    2012
_chemical_formula_moiety         'C18 H18 Co N4 O5'
_chemical_formula_sum            'C18 H18 Co N4 O5'
_chemical_formula_weight         429.29
_chemical_melting_point          ?
_chemical_name_systematic
'catena-(\m~2~-5-hydroxy-benzene-1,3-dicarboxylato-O,O^,^)-(\m~2~-1,1^,^-(1,4-butyl)bis(imidazole)) --cobalt(II)'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.931(5)
_cell_angle_beta                 80.267(5)
_cell_angle_gamma                64.018(5)
_cell_formula_units_Z            2
_cell_length_a                   9.275(5)
_cell_length_b                   9.751(5)
_cell_length_c                   11.434(5)
_cell_measurement_reflns_used    4957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0957
_cell_measurement_theta_min      2.9996
_cell_volume                     887.7(8)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97[1]
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6443
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84090
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.1714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                3486
_reflns_number_total             4026
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1267-3692.cff
_cod_data_source_block           gj
_cod_depositor_comments
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The following automatic conversions were performed:

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

'_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               8103345