Crystal structure of poly[(μ 4-(4H-1,2,4-triazol-4-yl)phenyl)acetato-κ4 N,N′,O,O′)(formiato-κ1 O)cobalt(II)], C11H9CoN3O4
Li, Xiao-Jun; Zeng, Xu-Li; Che, Li-Rui; Xu, Zhen; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 533–534; doi:10.1515/ncrs-2018-0541

data_8105771
_publ_section_title
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 Crystal structure of poly[(\m 4-(4H-1,2,4-triazol-4-yl)phenyl)acetato-\k4
 N,N&#x2032;,O,O&#x2032;)(formiato-\k1 O)cobalt(II)], C11H9CoN3O4
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              533
_journal_page_last               534
_journal_paper_doi               10.1515/ncrs-2018-0541
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C11 H9 Co N3 O4'
_chemical_formula_sum            'C11 H9 Co N3 O4'
_chemical_formula_weight         306.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 99.424(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.6503(9)
_cell_length_b                   8.0959(6)
_cell_length_c                   22.9723(14)
_cell_measurement_reflns_used    2043
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.6200
_cell_measurement_theta_min      5.8060
_cell_volume                     2321.0(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3031
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
  1 omega  -40.00   18.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.2955   38.0000   30.0000 58

  2 omega  -41.00   33.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.2955   38.0000  150.0000 74

  3 omega   66.00  118.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       40.2955   19.0000   60.0000 52

  4 omega   91.00  161.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410   45.0000  -60.0000 70

  5 omega  100.00  178.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  125.0000  -30.0000 78

  6 omega  104.00  163.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  125.0000  120.0000 59

  7 omega   54.00   98.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -45.0000  -30.0000 44

  8 omega   68.00  108.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -95.0000    0.0000 40

  9 omega   42.00  118.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410 -125.0000 -150.0000 76

 10 omega   31.00   89.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -30.0000 -180.0000 58

 11 omega   24.00   87.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       40.2955 -125.0000  120.0000 63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0666755000
_diffrn_orient_matrix_UB_12      -0.0909953000
_diffrn_orient_matrix_UB_13      -0.0403843000
_diffrn_orient_matrix_UB_21      -0.0446320000
_diffrn_orient_matrix_UB_22      -0.1666553000
_diffrn_orient_matrix_UB_23      0.0175624000
_diffrn_orient_matrix_UB_31      -0.0935833000
_diffrn_orient_matrix_UB_32      0.0144516000
_diffrn_orient_matrix_UB_33      -0.0518565000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4247
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.644
_diffrn_reflns_theta_min         3.901
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0729P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2098
_reflns_number_total             2265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0541_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105771
_chemical_oxdiff_formula         'C H O N Co'
_shelx_estimated_absorpt_t_max   0.493
_shelx_estimated_absorpt_t_min   0.182
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
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;