Crystal structure of catena-poly[(μ-2-aminopyrimidine-N,N') bis(μ-chloro)bis(triphenylphosphine)dicopper(I)], Cu~2~Cl~2~ [P(C~6~H~5~)~3~]~2~(C~4~H~5~N~3~)
Jin, Q.-H.; Dong, J.-C.; Gao, H.-W.; Xin, X.-L.; Yang, L.; Li, P.-Z.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 332–334; doi:

data_8102001
_publ_section_title
;
Crystal structure of catena-poly[(\m-2-aminopyrimidine-N,N')
bis(\m-chloro)bis(triphenylphosphine)dicopper(I)], Cu~2~Cl~2~
[P(C~6~H~5~)~3~]~2~(C~4~H~5~N~3~)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              332
_journal_page_last               334
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     Cu~2~Cl~2~(PPh~3~)~2~(C~4~H~5~N~3~)
_chemical_formula_sum            'C40 H35 Cl2 Cu2 N3 P2'
_chemical_formula_weight         817.63
_chemical_name_systematic
; catena-poly[(\m-2-aminopyrimidine-N,N')bis(\m-
chloro)bis(triphenylphosphine)dicopper(I)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.7970(10)
_cell_angle_beta                 72.5230(10)
_cell_angle_gamma                78.8590(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5428(2)
_cell_length_b                   14.5428(3)
_cell_length_c                   15.2025(3)
_cell_measurement_reflns_used    3066
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1842.86(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37335
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.7645
_exptl_absorpt_correction_T_min  0.5372
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         9133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0365P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                4830
_reflns_number_total             9133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1814.cff
_cod_data_source_block           060301a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102001