Methylresorcinarene: a reaction vessel to control the coordination geometry of copper(ii) in pyridine N-oxide copper(ii) complexes.
Beyeh, Ngong Kodiah; Puttreddy, Rakesh; Dalton transactions (Cambridge, England : 2003) 44 (2015) 9881–9886; doi:10.1039/c5dt01143d

data_7035068
_publ_section_title
;
 Methylresorcinarene: a reaction vessel to control the coordination
 geometry of copper(ii) in pyridine N-oxide copper(ii) complexes.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9881
_journal_page_last               9886
_journal_paper_doi               10.1039/c5dt01143d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C12 H8 Cu N2 O6'
_chemical_formula_sum            'C12 H8 Cu N2 O6'
_chemical_formula_weight         339.74
_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
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Olex2 1.2
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2015-03-16 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
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_cell_angle_gamma                90
_cell_formula_units_Z            2
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
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_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
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;
  1 omega  -38.00  -11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.8676   37.0000  -90.0000 27

  2 omega   -2.00   29.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.8676   37.0000  -90.0000 31

  3 omega   26.00   51.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.8676   77.0000    0.0000 25

  4 omega   53.00   93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.8676   77.0000    0.0000 40

  5 omega   77.00  161.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6154   30.0000  -60.0000 84

  6 omega  109.00  171.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6154  125.0000 -150.0000 62

  7 omega   79.00  176.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
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  8 omega   45.00   95.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6154  -45.0000   60.0000 50

  9 omega   50.00   90.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      105.6154  -30.0000  150.0000 40

 10 omega   23.00   97.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.8676 -125.0000 -120.0000 74
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_11      -0.0971907000
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_diffrn_orient_matrix_UB_21      -0.2250104000
_diffrn_orient_matrix_UB_22      -0.1029744000
_diffrn_orient_matrix_UB_23      0.0063320000
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_diffrn_orient_matrix_UB_32      0.0653143000
_diffrn_orient_matrix_UB_33      0.0204008000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1617
_diffrn_reflns_point_group_measured_fraction_full 0.988
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_diffrn_reflns_theta_full        66.750
_diffrn_reflns_theta_max         66.725
_diffrn_reflns_theta_min         5.064
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.139
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
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_refine_diff_density_max         1.380
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1256P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_total             975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01143d2.cif
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_cod_depositor_comments
'Adding full bibliography for 7035064--7035069.cif.'
_cod_original_cell_volume        555.93(14)
_cod_database_code               7035068
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C7 H7 N1 O3 Cu1'
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_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)
;
_shelx_res_checksum              4882
_olex2_submission_special_instructions 'No special instructions were received'