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_7229260
_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_formula_moiety         'C3 H5 Cu N4 S'
_chemical_formula_sum            'C3 H5 Cu N4 S'
_chemical_formula_weight         192.71
_chemical_name_systematic
;
 ? 
;
_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
_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                 105.551(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8733(6)
_cell_length_b                   6.4879(2)
_cell_length_c                   10.8539(9)
_cell_measurement_reflns_used    1325
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5534
_cell_measurement_theta_min      3.1323
_cell_volume                     601.97(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_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  -82.00    7.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3518  -38.0000 -120.0000 89

  2 omega  -99.00  -41.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3518 -178.0000  -90.0000 58

  3 omega   56.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4455 -134.0000 -167.0000 30

  4 omega   50.00   94.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4455   38.0000 -120.0000 44

  5 omega  -12.00   38.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4455   77.0000   60.0000 50
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0501629000
_diffrn_orient_matrix_UB_12      0.0763380000
_diffrn_orient_matrix_UB_13      -0.0141117000
_diffrn_orient_matrix_UB_21      0.0487194000
_diffrn_orient_matrix_UB_22      -0.0782054000
_diffrn_orient_matrix_UB_23      -0.0140729000
_diffrn_orient_matrix_UB_31      -0.0446906000
_diffrn_orient_matrix_UB_32      0.0002591000
_diffrn_orient_matrix_UB_33      -0.0648073000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2629
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.70
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0248P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                1019
_reflns_number_total             1223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01595j2.cif
_cod_data_source_block           2011110808a
_cod_original_cell_volume        601.98(7)
_cod_database_code               7229260
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32