Copper(I) Chloride Carbonyl Polymers
Wiles, Austin B.; Pike, Robert D.; Organometallics 25 (2006) 3282–; doi:10.1021/om0601504

data_4075236
_publ_section_title
;
 Copper(I) Chloride Carbonyl Polymers
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3282
_journal_paper_doi               10.1021/om0601504
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C8 H14 Cl2 Cu2 N2 O2'
_chemical_formula_weight         368.19
_chemical_name_common
;
 [(CuCl)~2~(CO)~2~(N,N'-Dimethylpiperazine)]
;
_chemical_name_systematic
; 
 catena-poly[dicarbonyldi-!mu-chloro-!mu-
(1,4-dimethyl-1,4-diaminocyclohexane)dicopper(I)]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 131.624(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8093(9)
_cell_length_b                   8.7799(7)
_cell_length_c                   8.2075(11)
_cell_measurement_temperature    100(2)
_cell_volume                     636.13(11)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'XSHELL (Bruker, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3470
_diffrn_reflns_theta_full        68.26
_diffrn_reflns_theta_max         68.26
_diffrn_reflns_theta_min         7.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.892
_exptl_absorpt_correction_T_max  0.6937
_exptl_absorpt_correction_T_min  0.2640
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             368
_exptl_crystal_preparation
;
diffusion of 50 mM solution of dimethylpiperazine in methanol into a 
50 mM solution of CuCl(CO) in methanol under CO atmosphere;
selected crystal trapped in frozen Paratone N oil  
;
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0351P)^2^+0.9003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                535
_reflns_number_total             606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0601504si20060216_040359.cif
_cod_data_source_block           c2onm
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4075236