Crystal structure of poly[bis(μ2-4-bromoisophthalate-κ2 O:O′)-tris(μ2-1-(3-((1H-1,2,4-triazol-1-yl)methyl)benzyl)-1H-1,2,4-triazole-κ2 N:N′)dicobalt(II)] monohydrate, C26H23CoN9O5Br
Sun, Tao; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 733–735; doi:10.1515/ncrs-2019-0079

data_8105834
_publ_section_title
;
 Crystal structure of poly[bis(\m2-4-bromoisophthalate-\k2
 O:O&#x2032;)-tris(\m2-1-(3-((1H-1,2,4-triazol-1-yl)methyl)benzyl)-1H-1,2,4-triazole-\k2
 N:N&#x2032;)dicobalt(II)] monohydrate, C26H23CoN9O5Br
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              733
_journal_page_last               735
_journal_paper_doi               10.1515/ncrs-2019-0079
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C26 H23 Br Co N9 O5'
_chemical_formula_sum            'C26 H23 Br Co N9 O5'
_chemical_formula_weight         680.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     direct
_cell_angle_alpha                64.6640(10)
_cell_angle_beta                 76.1300(10)
_cell_angle_gamma                79.0450(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3522(10)
_cell_length_b                   13.6076(16)
_cell_length_c                   14.1628(17)
_cell_measurement_reflns_used    2736
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.142
_cell_measurement_theta_min      2.525
_cell_volume                     1405.4(3)
_computing_cell_refinement       'SAINT v7.34A (Bruker, 2007)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9923
_diffrn_measured_fraction_theta_max 0.9923
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12897
_diffrn_reflns_theta_full        25.4989
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.6077
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688.4155
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.157
_refine_diff_density_max         1.5847
_refine_diff_density_min         -1.4217
_refine_diff_density_rms         0.1045
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             8.0683
_refine_ls_goodness_of_fit_ref   1.0272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0272
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+1.7964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -9
_reflns_limit_k_max              16
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3840
_reflns_number_total             5223
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            suppl_ncrs-2019-0079_suppl.cif
_cod_data_source_block           a
_cod_database_code               8105834
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O5(H5a,H5b)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C17(H17a,H17b), C23(H23a,H23b)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C20(H20), C21(H21), C22(H22), C24(H24), C26(H26)
;
_olex2_submission_special_instructions 'No special instructions were received'