The crystal structure of poly[aqua-(μ2-4,4′- bis(imidazolyl)biphenyl-κ2 N:N′)-(μ2-3-nitrobenzene-1,2-dicarboxylato-κ2 O:O′)]copper (II) hydrate, C26H21N5O8Cu
Li, Gui-Lian; Liu, Meng-Ni; Du, Gao-Jing; Zhang, Jin-Yuan; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 725–727; doi:10.1515/ncrs-2022-0163

data_8107200
_publ_section_title
;
 The crystal structure of poly[aqua-(\m2-4,4&#x2032;-
 bis(imidazolyl)biphenyl-\k2
 N:N&#x2032;)-(\m2-3-nitrobenzene-1,2-dicarboxylato-\k2
 O:O&#x2032;)]copper (II) hydrate, C26H21N5O8Cu
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              725
_journal_page_last               727
_journal_paper_doi               10.1515/ncrs-2022-0163
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C26 H19 Cu N5 O7, H2 O'
_chemical_formula_sum            'C26 H21 Cu N5 O8'
_chemical_formula_weight         595.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 111.498(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2262(10)
_cell_length_b                   7.3474(3)
_cell_length_c                   21.1086(11)
_cell_measurement_reflns_used    8037
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6940
_cell_measurement_theta_min      3.7460
_cell_volume                     2485.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -20.00  25.00   1.00    6.50    --  -13.80 -99.00 -30.00   45
  2  \w    -20.00  25.00   1.00    6.50    --  -13.80 -99.00 -90.00   45
  3  \w    -83.00   5.00   1.00    6.50    --  -13.80 -38.00 -30.00   88
  4  \w    -20.00  25.00   1.00    6.50    --  -13.80 -99.00 120.00   45
  5  \w    -86.00 -35.00   1.00    6.50    --  -13.80-178.00-180.00   51
  6  \w    -31.00  53.00   1.00    6.50    --  -13.80  57.00  90.00   84
  7  \w    -31.00  53.00   1.00    6.50    --  -13.80  57.00 150.00   84
  8  \w     -2.00  82.00   1.00    6.50    --   14.82  57.00-120.00   84
  9  \w    -31.00  -6.00   1.00    6.50    --  -13.80  57.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0214331000
_diffrn_orient_matrix_UB_12      0.0621745000
_diffrn_orient_matrix_UB_13      -0.0135221000
_diffrn_orient_matrix_UB_21      -0.0381834000
_diffrn_orient_matrix_UB_22      0.0447443000
_diffrn_orient_matrix_UB_23      -0.0181722000
_diffrn_orient_matrix_UB_31      0.0064223000
_diffrn_orient_matrix_UB_32      0.0588171000
_diffrn_orient_matrix_UB_33      0.0280975000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25925
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         3.368
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0542P)^2^+5.3064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3869
_reflns_number_total             4609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0163_suppl.cif
_cod_data_source_block           lgl-52
_cod_database_code               8107200
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C24(H24), C20(H20), C3(H3), C23(H23), C19(H19), C25(H25), C26(H26),
 C5(H5), C14(H14), C22(H22), C13(H13), C10(H10), C4(H4), C16(H16), C9(H9),
 C17(H17)
;
_olex2_date_sample_data_collection 2019-09-12
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.078
_oxdiff_exptl_absorpt_empirical_full_min 0.393