Redetermination of <i>catena</i>-poly[[chlorido(thiourea-κ<i>S</i>)copper(I)]-μ-thiourea-κ^2^<i>S</i>:<i>S</i>] at 100K
Zouihri, Hafid; Acta Crystallographica Section E 68 (2012) m260–m261; doi:10.1107/S1600536812004448

data_2233828
_publ_section_title
;
 Redetermination of
 <i>catena</i>-poly[[chlorido(thiourea-\k<i>S</i>)copper(I)]-\m-thiourea-\k^2^<i>S</i>:<i>S</i>]
 at 100K
;
_journal_coeditor_code           HB6598
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m260
_journal_page_last               m261
_journal_paper_doi               10.1107/S1600536812004448
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu Cl (C H4 N2 S)2]'
_chemical_formula_moiety         'C2 H8 Cl Cu N4 S2'
_chemical_formula_sum            'C2 H8 Cl Cu N4 S2'
_chemical_formula_weight         251.24
_chemical_name_systematic
;
<i>catena</i>-poly[[chlorido(thiourea-\k<i>S</i>)copper(I)]-\m-thiourea-
\k^2^<i>S</i>:<i>S</i>]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.326(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.8043(2)
_cell_length_b                   8.1292(3)
_cell_length_c                   35.9657(12)
_cell_measurement_reflns_used    368
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      1.7
_cell_volume                     1695.62(10)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            18106
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    3.316
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.850
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4089
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0226P)^2^+3.6977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                3372
_reflns_number_total             4089
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6598.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233828
_cod_database_fobs_code          2233828