Discrete and polymeric Cu(ii) complexes featuring substituted indazole ligands: their synthesis and structural chemistry.
Hawes, Chris S.; Kruger, Paul E.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16450–16458; doi:10.1039/c4dt02428a

data_7032583
_publ_section_title
;
 Discrete and polymeric Cu(ii) complexes featuring substituted indazole
 ligands: their synthesis and structural chemistry.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16450
_journal_page_last               16458
_journal_paper_doi               10.1039/c4dt02428a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C24 H18 Cu N7 O3, N O3'
_chemical_formula_sum            'C24 H18 Cu N8 O6'
_chemical_formula_weight         578.00
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-04-25
_audit_creation_method
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Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
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_cell_angle_alpha                90.00
_cell_angle_beta                 115.277(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0728(19)
_cell_length_b                   7.5078(6)
_cell_length_c                   18.9452(19)
_cell_measurement_reflns_used    3205
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      73.6314
_cell_measurement_theta_min      2.7016
_cell_volume                     2324.5(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XLMP (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
  1 omega  -45.00   23.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.7813   37.0000   60.0000 68

  2 omega  -48.00   36.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.7813   37.0000  -60.0000 84

  3 omega    3.00   60.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       39.7813  -99.0000 -180.0000 57

  4 omega   65.00   96.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       39.7813 -125.0000 -120.0000 31

  5 omega   94.00  120.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       39.7813  165.0000  105.0000 26

  6 omega   45.00  115.00   1.0000   49.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801 -116.0000   41.0000 70

  7 omega   34.00  121.00   1.0000   49.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801 -125.0000 -150.0000 87

  8 omega   42.00   80.00   1.0000   49.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000   90.0000 38

  9 omega   78.00  150.00   1.0000   49.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801   30.0000   30.0000 72

 10 omega   53.00   96.00   1.0000   49.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000 -150.0000 43

 11 omega   31.00   90.00   1.0000   49.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000    0.0000 59

 12 omega  111.00  177.00   1.0000   49.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  125.0000 -120.0000 66

 13 omega   57.00   90.00   1.0000   49.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000 -120.0000 33
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0928998000
_diffrn_orient_matrix_UB_12      -0.0187597000
_diffrn_orient_matrix_UB_13      -0.0259258000
_diffrn_orient_matrix_UB_21      0.0062053000
_diffrn_orient_matrix_UB_22      -0.2020655000
_diffrn_orient_matrix_UB_23      -0.0106001000
_diffrn_orient_matrix_UB_31      0.0151531000
_diffrn_orient_matrix_UB_32      -0.0306734000
_diffrn_orient_matrix_UB_33      0.0854585000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9123
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.79
_diffrn_reflns_theta_min         2.70
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+2.5281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                3732
_reflns_number_total             4575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02428a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7032579--7032585.cif.'
_cod_original_cell_volume        2324.5(4)
_cod_database_code               7032583
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C26(H26), C27(H27), C28(H28),
  C29(H29), C31(H31)
;