N,N′-Dimethylene-2,2′-biimidazole—A Mimic of Carboxylate for the Formation of Complexes with Copper(I) And the Anion Directed Formation of a Solvent Pocket
Ferguson, Jayne L.; Fitchett, Christopher M.; Crystal Growth & Design 15 (2015) 1280–; doi:10.1021/cg5016803

data_4512664
_publ_section_title
;
 N,N&#x2032;-Dimethylene-2,2&#x2032;-biimidazole---A Mimic of Carboxylate
 for the Formation of Complexes with Copper(I) And the Anion Directed
 Formation of a Solvent Pocket
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1280
_journal_paper_doi               10.1021/cg5016803
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C24 H24 Cu2 N12, 2(F6 P), 2(C6 H6)'
_chemical_formula_sum            'C36 H36 Cu2 F12 N12 P2'
_chemical_formula_weight         1053.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-09-17
_audit_creation_method
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Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.069(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3566(2)
_cell_length_b                   26.8329(5)
_cell_length_c                   12.1604(2)
_cell_measurement_reflns_used    8557
_cell_measurement_temperature    290.81(10)
_cell_measurement_theta_max      73.7054
_cell_measurement_theta_min      3.2913
_cell_volume                     4208.38(13)
_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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.81(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
  1 omega -113.00  -10.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.9063  -57.0000  -90.0000 103

  2 omega  -46.00   32.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.9063   37.0000   60.0000 78

  3 omega    1.00   28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       39.9063  -99.0000 -180.0000 27

  4 omega    2.00   29.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       39.9063  -99.0000  150.0000 27

  5 omega   65.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       39.9063 -125.0000  -30.0000 25

  6 omega   30.00   91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000   90.0000 61

  7 omega   31.00  140.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -77.0000  -90.0000 109

  8 omega   33.00   81.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801 -125.0000 -120.0000 48

  9 omega   30.00   87.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000  -90.0000 57

 10 omega   38.00   66.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000 -180.0000 28

 11 omega   57.00   83.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000  -30.0000 26

 12 omega  142.00  169.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -15.0000  -90.0000 27

 13 omega   59.00  134.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -15.0000  -90.0000 75

 14 omega -114.00  -10.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.9063  -57.0000   60.0000 104

 15 omega -114.00  -10.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -39.9063  -57.0000  150.0000 104

 16 omega   23.00   97.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       39.9063 -125.0000  -90.0000 74

 17 omega   46.00  165.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801   15.0000   90.0000 119
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0518106000
_diffrn_orient_matrix_UB_12      -0.0466709000
_diffrn_orient_matrix_UB_13      -0.0372320000
_diffrn_orient_matrix_UB_21      0.0108070000
_diffrn_orient_matrix_UB_22      0.0285335000
_diffrn_orient_matrix_UB_23      -0.0970948000
_diffrn_orient_matrix_UB_31      0.1199332000
_diffrn_orient_matrix_UB_32      0.0176008000
_diffrn_orient_matrix_UB_33      0.0587355000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12327
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.869
_diffrn_reflns_theta_min         3.294
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60215
_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_colour_primary    colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      block
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+7.8736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3970
_reflns_number_total             4154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5016803_si_002.cif
_cod_data_source_block           S1
_cod_depositor_comments
'Adding full bibliography for 4512656--4512665.cif.'
_cod_database_code               4512664
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         C14H12N4F6P1CU1
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C48(H48A,H48B), C49(H49A,H49B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C21(H21), C29(H29), C30(H30), C37(H37), C1(H1), C4(H4),
 C9(H9), C1A(H1A), C1B(H1B), C14(H14), C19(H19)
;
_olex2_submission_special_instructions 'No special instructions were received'