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_7226207
_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 O P S2'
_chemical_formula_sum            'C30 H24 Cu N4 O P S2'
_chemical_formula_weight         615.16
_chemical_name_common            C1N
_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             2015-04-22
_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                87.742(5)
_cell_angle_beta                 89.510(4)
_cell_angle_gamma                66.545(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8334(5)
_cell_length_b                   10.2673(6)
_cell_length_c                   15.0986(9)
_cell_measurement_reflns_used    4813
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      71.0640
_cell_measurement_theta_min      4.6750
_cell_volume                     1397.31(15)
_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 0.996
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
  1 omega  -27.00   58.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7513  -19.0000  -90.0000 85

  2 omega   40.00   71.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7513  -99.0000 -180.0000 31

  3 omega   47.00   82.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -88.0000 -175.6310 35

  4 omega   94.00  140.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -88.0000 -175.6310 46

  5 omega  105.00  136.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -92.0000 -138.8165 31

  6 omega   81.00  120.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000   -5.0318 39

  7 omega   54.00   98.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -92.0000 -138.8165 44

  8 omega   39.00   69.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000 -120.0000 30

  9 omega   37.00   68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  -90.0000 31

 10 omega   69.00  103.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   15.0000 -150.0000 34

 11 omega  106.00  176.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   15.0000 -150.0000 70

 12 omega  127.00  174.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   45.0000  -90.0000 47

 13 omega  109.00  165.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   61.0000   60.0000 56

 14 omega   51.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000   90.0000 26

 15 omega   42.00   69.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   60.0000 27

 16 omega   37.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   30.0000 26

 17 omega   39.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000    0.0000 38

 18 omega   42.00   68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  -30.0000 26

 19 omega   37.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  -60.0000 26

 20 omega   39.00  107.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -90.0000  -94.2956 68

 21 omega   48.00   74.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000   -5.0318 26

 22 omega   53.00   78.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -95.0000   30.0000 25

 23 omega   41.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -90.0000  102.5742 74

 24 omega   37.00   68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  150.0000 31

 25 omega   41.00   66.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  120.0000 25

 26 omega   14.00   78.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7513   77.0000   90.0000 64

 27 omega  -35.00   64.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7513  -19.0000 -180.0000 99

 28 omega   -3.00   34.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7513  -99.0000 -180.0000 37

 29 omega   38.00   68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000 -180.0000 30

 30 omega  -74.00  -35.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -36.7513   97.0000  -37.0000 39

 31 omega -106.00  -63.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -36.7513  178.0000  -90.0000 43

 32 omega -103.00  -75.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -36.7513  178.0000  120.0000 28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0176689000
_diffrn_orient_matrix_UB_12      0.1557929000
_diffrn_orient_matrix_UB_13      0.0023993000
_diffrn_orient_matrix_UB_21      -0.0567580000
_diffrn_orient_matrix_UB_22      0.0074426000
_diffrn_orient_matrix_UB_23      0.0958645000
_diffrn_orient_matrix_UB_31      0.1601025000
_diffrn_orient_matrix_UB_32      -0.0496636000
_diffrn_orient_matrix_UB_33      0.0350971000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9032
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.243
_diffrn_reflns_theta_min         4.698
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85875
_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            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.2495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4509
_reflns_number_total             5283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01339b2.cif
_cod_data_source_block           cuscn542_orangeb
_cod_depositor_comments
'Adding full bibliography for 7226207--7226210.cif.'
_cod_database_code               7226207
_chemical_oxdiff_formula         C30H24N4O1P1S2Cu1
_reflns_odcompleteness_completeness 99.76
_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:
 N4(H4), C2(H2), C3(H3), C4(H4A), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12),
  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'