<i>catena</i>-Poly[[(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradeca-1,7-diene)copper(II)]-μ-chlorido-[dichlorocuprate(II)]-μ-chlorido]
Yamin, Bohari M.; Ismail, Wafiuddin; Daran, Jean-Claude; Acta Crystallographica Section E 68 (2012) m886–m887; doi:10.1107/S1600536812024932

data_2235357
_publ_section_title
;
 <i>catena</i>-Poly[[(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradeca-1,7-diene)copper(II)]-\m-chlorido-[dichlorocuprate(II)]-\m-chlorido]
;
_journal_coeditor_code           BQ2363
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m886
_journal_page_last               m887
_journal_paper_doi               10.1107/S1600536812024932
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 Cl4 (C16 H32 N4)]'
_chemical_formula_moiety         'C16 H32 Cl4 Cu2 N4'
_chemical_formula_sum            'C16 H32 Cl4 Cu2 N4'
_chemical_formula_weight         549.34
_chemical_melting_point_gt       671.0
_chemical_melting_point_lt       670.3
_chemical_name_systematic
;
<i>catena</i>-Poly[[(5,5,7,12,12,14-hexamethyl-1,4,8,11-
tetraazacycylotetradeca-1,7-diene)copper(II)]-\m-chlorido-
[dichlorocuprate(II)]-\m-chlorido]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.424(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.660(3)
_cell_length_b                   15.039(4)
_cell_length_c                   16.160(5)
_cell_measurement_reflns_used    4236
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.8
_cell_volume                     2292.7(12)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008), ORTEPIII (Burnett & Johnson, 1996)
and
ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w scan'
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11336
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_T_max  0.6659
_exptl_absorpt_correction_T_min  0.3887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.797
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0821P)^2^+7.8527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                2763
_reflns_number_total             3956
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2363.cif
_cod_data_source_block           I
_cod_original_cell_volume        2292.6(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235357
_cod_database_fobs_code          2235357