Four CuI(ett) Coordination polymorphs and Changes in XRD Upon Hydrothermal Condition Optimization
Tao, Ye; Li, You; Pang, Xuhong; Li, Haiye; Huang, Fu-Ping; Qin, Huangfei; Bian, He-Dong; CrystEngComm  (2017) –; doi:10.1039/C7CE01595J

data_7229261
_publ_section_title
;
 Four CuI(ett) Coordination polymorphs and Changes in XRD Upon
 Hydrothermal Condition Optimization
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01595J
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C6 H10 Cu2 N8 S2'
_chemical_formula_sum            'C6 H10 Cu2 N8 S2'
_chemical_formula_weight         385.46
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-26
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2016-06-16 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8318(5)
_cell_length_b                   6.4924(3)
_cell_length_c                   17.1002(7)
_cell_measurement_reflns_used    5402
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6070
_cell_measurement_theta_min      3.0292
_cell_volume                     1202.56(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1623
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -48.00  -21.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -      -20.4299   70.0000  156.0000 27

  2 omega  -12.00   39.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       21.5236   77.0000  -90.0000 51

  3 omega  -50.00  -13.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       21.5236  -77.0000  -90.0000 37

  4 omega  -50.00   55.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       21.5236  -77.0000  -60.0000 105

  5 omega    2.00   93.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       21.5236   70.0000  156.0000 91

  6 omega  -43.00   55.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       21.5236  -77.0000   30.0000 98

  7 omega  -52.00   26.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -      -20.4299   38.0000  120.0000 78

  8 omega  -10.00   95.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       21.5236   38.0000   30.0000 105
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1084522000
_diffrn_orient_matrix_UB_12      0.0067528000
_diffrn_orient_matrix_UB_13      0.0013061000
_diffrn_orient_matrix_UB_21      0.0043718000
_diffrn_orient_matrix_UB_22      0.0410635000
_diffrn_orient_matrix_UB_23      -0.0322832000
_diffrn_orient_matrix_UB_31      -0.0112490000
_diffrn_orient_matrix_UB_32      -0.0505644000
_diffrn_orient_matrix_UB_33      -0.0260846000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10704
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.14
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_refine_diff_density_max         3.314
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2209
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+0.5836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                2107
_reflns_number_total             2209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01595j2.cif
_cod_data_source_block           2011112401aaaa
_cod_database_code               7229261
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32