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_7032580
_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_absolute_configuration unk
_chemical_formula_moiety         'C12 H9 N3'
_chemical_formula_sum            'C12 H9 N3'
_chemical_formula_weight         195.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6717(6)
_cell_length_b                   11.2569(11)
_cell_length_c                   14.8452(16)
_cell_measurement_reflns_used    1587
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      73.5298
_cell_measurement_theta_min      2.9743
_cell_volume                     947.80(17)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
  1 omega  -14.00   23.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.7813   57.0000    0.0000 37

  2 omega -107.00  -70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.7813 -152.0000  -51.0000 37

  3 omega  -68.00  -28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.7813   57.0000    0.0000 40

  4 omega   39.00   82.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       39.7813  -99.0000  -60.0000 43

  5 omega    1.00   35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       39.7813  -99.0000  -60.0000 34

  6 omega   51.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000 -120.0000 39

  7 omega   52.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000  150.0000 38

  8 omega   48.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000  -30.0000 50

  9 omega   38.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000  -60.0000 32

 10 omega  103.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801   61.0000   60.0000 75

 11 omega -114.00  -10.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.7813  -57.0000 -150.0000 104

 12 omega -114.00  -10.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.7813  -57.0000   90.0000 104

 13 omega -114.00  -10.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.7813  -57.0000  -30.0000 104

 14 omega    1.00   82.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       39.7813  -99.0000 -180.0000 81

 15 omega   25.00  151.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -15.0000   30.0000 126
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1202945000
_diffrn_orient_matrix_UB_12      0.1170098000
_diffrn_orient_matrix_UB_13      0.0284377000
_diffrn_orient_matrix_UB_21      -0.1624714000
_diffrn_orient_matrix_UB_22      -0.0699997000
_diffrn_orient_matrix_UB_23      0.0641545000
_diffrn_orient_matrix_UB_31      0.1801568000
_diffrn_orient_matrix_UB_32      0.0151464000
_diffrn_orient_matrix_UB_33      0.0766023000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4592
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.69
_diffrn_reflns_theta_min         4.93
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93617
_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            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.1717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                1505
_reflns_number_total             1734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02428a2.cif
_cod_data_source_block           L2
_cod_depositor_comments
'Adding full bibliography for 7032579--7032585.cif.'
_cod_database_code               7032580
_reflns_odcompleteness_completeness 100.00
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15)
;