Crystal structure of poly-[aqua-(μ7-benzene-1,3,5-tricarboxylato)-(μ3-1,2,4-triazol-1-ido)dicobalt(II)], C11H7Co2N3O7
Teng, Da; Han, Jing; Meng, Qinghua; Rong, Liangce; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 25–26; doi:10.1515/ncrs-2016-0111

data_8106419
_publ_section_title
;
 Crystal structure of
 poly-[aqua-(\m7-benzene-1,3,5-tricarboxylato)-(\m3-1,2,4-triazol-1-ido)dicobalt(II)],
 C11H7Co2N3O7
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              25
_journal_page_last               26
_journal_paper_doi               10.1515/ncrs-2016-0111
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C11 H7 Co2 N3 O7'
_chemical_formula_sum            'C11 H7 Co2 N3 O7'
_chemical_formula_weight         411.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                65.775(9)
_cell_angle_beta                 87.625(7)
_cell_angle_gamma                73.654(8)
_cell_formula_units_Z            2
_cell_length_a                   7.8744(6)
_cell_length_b                   9.2561(9)
_cell_length_c                   9.6688(9)
_cell_measurement_reflns_used    1590
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3088
_cell_measurement_theta_min      3.1114
_cell_volume                     614.48(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   -7.00   74.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204   37.0000   90.0000 81

  2 omega   38.00   66.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  178.0000  -60.0000 28

  3 omega  -51.00   62.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  -19.0000 -120.0000 113

  4 omega   47.00   94.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  178.0000 -120.0000 47

  5 omega  -18.00   22.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0454  -99.0000   30.0000 40

  6 omega  -77.00  -36.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0454  131.0000 -151.0000 41

  7 omega  -21.00   14.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0454  -99.0000  150.0000 35
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4241
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         3.118
_exptl_absorpt_coefficient_mu    2.746
_exptl_absorpt_correction_T_max  0.577
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_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     211
_refine_ls_number_reflns         2504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0787P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1458
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1921
_reflns_number_total             2504
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0111_suppl.cif
_cod_data_source_block           1
_cod_database_code               8106419
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C9(H9), C1(H1), C2(H2)
;