Crystal structure of poly[aqua-(μ2-5-methoxyisophthalate-κ3 O,O′:O′′)-(μ2-1,4-bis((1H-1,2,4-triazol-1-yl)methyl)benzene-κ2 N:N′)nickel(II), NiC21H20N6O6
Fu, Hong-Ru; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 539–541; doi:10.1515/ncrs-2017-0172

data_8106209
_publ_section_title
;
 Crystal structure of poly[aqua-(\m2-5-methoxyisophthalate-\k3
 O,O&#x2032;:O&#x2032;&#x2032;)-(\m2-1,4-bis((1H-1,2,4-triazol-1-yl)methyl)benzene-\k2
 N:N&#x2032;)nickel(II), NiC21H20N6O6
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              539
_journal_page_last               541
_journal_paper_doi               10.1515/ncrs-2017-0172
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C21 H20 N6 Ni O6'
_chemical_formula_sum            'C21 H20 N6 Ni O6'
_chemical_formula_weight         511.12
_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                71.559(2)
_cell_angle_beta                 69.827(2)
_cell_angle_gamma                70.439(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1526(16)
_cell_length_b                   11.0670(18)
_cell_length_c                   11.1729(18)
_cell_measurement_reflns_used    2366
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.49
_cell_volume                     1081.3(3)
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_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 0.9940
_diffrn_measured_fraction_theta_max 0.9940
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10092
_diffrn_reflns_theta_full        25.4981
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.5697
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528.9493
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.8874
_refine_diff_density_min         -0.3261
_refine_diff_density_rms         0.0764
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             8.1915
_refine_ls_goodness_of_fit_ref   1.0181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0181
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.8220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3267
_reflns_number_total             4031
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            suppl_ncrs-2017-0172_suppl.cif
_cod_data_source_block           A
_cod_database_code               8106209
_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 C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O5(H5a,H5b)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C18(H18a,H18b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13), C15(H15), C16(H16),
 C17(H17), C19(H19), C21(H21)
2.d Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c)
;
_olex2_submission_special_instructions 'No special instructions were received'