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_7226209
_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         'C12 H9 Cu N4 O2 S'
_chemical_formula_sum            'C12 H9 Cu N4 O2 S'
_chemical_formula_weight         336.83
_chemical_name_common            C2P
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2015-07-22
_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                90
_cell_angle_beta                 94.374(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7005(7)
_cell_length_b                   8.0099(4)
_cell_length_c                   10.3633(5)
_cell_measurement_reflns_used    2204
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      70.6380
_cell_measurement_theta_min      5.6270
_cell_volume                     1299.49(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
  1 omega   12.00  103.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.1263   77.0000  -60.0000 91

  2 omega   78.00  104.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.1263   77.0000   30.0000 26

  3 omega  108.00  168.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   61.0000   60.0000 60

  4 omega   94.00  173.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000    0.0000 -150.0000 79

  5 omega   49.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000 -120.0000 28

  6 omega   42.00  135.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000  -91.4984 93

  7 omega   45.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000   60.0000 32

  8 omega   44.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  120.0000 26

  9 omega   43.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  150.0000 34

 10 omega   48.00  119.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -90.0000  148.9646 71

 11 omega   42.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000   67.3253 66

 12 omega   39.00   72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  -60.0000 33

 13 omega   37.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  -90.0000 25

 14 omega   42.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  -30.0000 34

 15 omega   37.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   30.0000 27

 16 omega   38.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000    0.0000 27

 17 omega   38.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   90.0000 25

 18 omega    9.00   75.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.1263   77.0000   30.0000 66

 19 omega   35.00  108.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.1263  178.0000 -150.0000 73

 20 omega   41.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000    0.0000 -150.0000 49

 21 omega   37.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000 -180.0000 32

 22 omega  -25.00   71.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.1263  -99.0000 -150.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0384066000
_diffrn_orient_matrix_UB_12      -0.0122220000
_diffrn_orient_matrix_UB_13      0.1320530000
_diffrn_orient_matrix_UB_21      0.0484514000
_diffrn_orient_matrix_UB_22      -0.1649265000
_diffrn_orient_matrix_UB_23      0.0278075000
_diffrn_orient_matrix_UB_31      0.0766748000
_diffrn_orient_matrix_UB_32      0.0983054000
_diffrn_orient_matrix_UB_33      0.0629219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6647
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.960
_diffrn_reflns_theta_min         5.652
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87411
_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            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.0632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2000
_reflns_number_total             2480
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01339b2.cif
_cod_data_source_block           cuscn557_hex
_cod_depositor_comments
'Adding full bibliography for 7226207--7226210.cif.'
_cod_original_cell_volume        1299.48(10)
_cod_database_code               7226209
_chemical_oxdiff_formula         'C30 H24 N4 O2 S1 P1 Cu1'
_reflns_odcompleteness_completeness 99.72
_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)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'