Investigation of structure-directing interactions within copper(i)thiocyanate complexes through X-ray analyses and non-covalent interaction (NCI) theoretical approach
Gholivand, Khodayar; Farshadfar, Kaveh; Roe, S. Mark; Hosseini, Mahdieh; Gholami, Akram; CrystEngComm 18 (2016) 7104–; doi:10.1039/C6CE01339B

data_7226210
_publ_section_title
;
 Investigation of structure-directing interactions within
 copper(i)thiocyanate complexes through X-ray analyses and non-covalent
 interaction (NCI) theoretical approach
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7104
_journal_paper_doi               10.1039/C6CE01339B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C30 H24 Cu N4 O2 P S'
_chemical_formula_sum            'C30 H24 Cu N4 O2 P S'
_chemical_formula_weight         599.10
_chemical_name_common            C2N
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-07-19
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2016-03-19 deposited with the CCDC.
2016-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.004(5)
_cell_angle_beta                 90.051(6)
_cell_angle_gamma                113.105(7)
_cell_formula_units_Z            2
_cell_length_a                   9.8386(7)
_cell_length_b                   10.1356(6)
_cell_length_c                   14.9963(10)
_cell_measurement_reflns_used    4447
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      71.0670
_cell_measurement_theta_min      4.7390
_cell_volume                     1375.48(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_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    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
  1 omega   22.00   59.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 37

  2 omega   51.00  100.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   38.0000 -120.0000 49

  3 omega   57.00  124.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   57.0000  -90.0000 67

  4 omega   78.00  104.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000 -180.0000 26

  5 omega   73.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000 -150.0000 25

  6 omega   79.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000 -150.0000 99

  7 omega  150.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000  -60.0000 27

  8 omega  100.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000   90.0000 25

  9 omega   80.00  117.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   99.0000  124.0000 37

 10 omega  113.00  175.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   38.0000   90.0000 62

 11 omega   80.00  125.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000  -60.0000 45

 12 omega   45.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000 -150.0000 25

 13 omega   38.00   66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000 -180.0000 28

 14 omega   40.00  126.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000 -180.0000 86

 15 omega   43.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  -30.0000 28

 16 omega   44.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000    0.0000 26

 17 omega   39.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000   60.0000 30

 18 omega   39.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000   30.0000 28

 19 omega   37.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000   90.0000 32

 20 omega   38.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  150.0000 31

 21 omega   45.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000  120.0000 61

 22 omega  122.00  147.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000  120.0000 25

 23 omega   87.00  125.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000    0.0000 38

 24 omega   76.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000   30.0000 27

 25 omega   50.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000    0.0000 31

 26 omega   38.00  142.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000  -60.0000 104

 27 omega   38.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  -60.0000 26

 28 omega   37.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  -60.0000 25

 29 omega   37.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -38.0000  -90.0000 32

 30 omega   16.00   55.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -57.0000  -30.0000 39

 31 omega   33.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500 -125.0000  -60.0000 52

 32 omega  -13.00   63.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -57.0000  120.0000 76

 33 omega  -14.00   15.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  150.0000 29

 34 omega  -68.00  -16.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  150.0000 52

 35 omega  -18.00   14.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 32

 36 omega  -99.00  -18.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  125.0000   30.0000 81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0637581000
_diffrn_orient_matrix_UB_12      0.1089678000
_diffrn_orient_matrix_UB_13      0.0309763000
_diffrn_orient_matrix_UB_21      0.0735872000
_diffrn_orient_matrix_UB_22      0.0093725000
_diffrn_orient_matrix_UB_23      0.0918162000
_diffrn_orient_matrix_UB_31      0.1396544000
_diffrn_orient_matrix_UB_32      0.1238756000
_diffrn_orient_matrix_UB_33      -0.0341061000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9340
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.489
_diffrn_reflns_theta_min         4.743
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0570P)^2^+0.4868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4574
_reflns_number_total             5213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01339b2.cif
_cod_data_source_block           cuscn557
_cod_depositor_comments
'Adding full bibliography for 7226207--7226210.cif.'
_cod_database_code               7226210
_chemical_oxdiff_formula         'C30 H24 N4 O2 S1 Cu1'
_reflns_odcompleteness_completeness 99.39
_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 N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C3(H3A), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'