#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:37:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179799 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/95/7009573.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7009573
loop_
_publ_author_name
'Zhao, Yingjun'
'Hong, Maochun'
'Su, Weiping'
'Cao, Rong'
'Zhou, Zhongyuan'
'Chan, Albert S. C.'
_publ_section_title
;
 Synthesis and characterization of two copper cyanide complexes with
 hexagonal Cu6 units
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1685
_journal_paper_doi               10.1039/b002096f
_journal_year                    2000
_chemical_formula_sum            'C27 H20 Cu2 N3 P'
_chemical_formula_weight         544.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.362(2)
_cell_length_b                   19.037(3)
_cell_length_c                   8.9251(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2440.2(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Smart CCD'
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15707
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.834
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.908
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_restrained_S_obs      1.048
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_obs          0.0432
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0804P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1277
_refine_ls_wR_factor_obs         0.1156
_reflns_number_observed          1826
_reflns_number_total             2888
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002096f.txt
_cod_data_source_block           hmc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'othorommbic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2440.2(7)
_cod_original_sg_symbol_H-M      pnma
_cod_database_code               7009573
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.67344(3) 0.50012(2) 0.02443(5) 0.0639(2) Uani 1 d . .
P1 P 0.14761(6) 0.7500 0.12268(9) 0.0366(2) Uani 1 d S .
N1 N 0.7362(2) 0.49859(12) -0.1688(4) 0.0656(7) Uani 1 d . .
C1 C 0.5392(3) 0.5005(2) 0.0060(3) 0.0676(10) Uani 1 d . .
C2 C 0.7319(2) 0.50041(14) 0.2135(3) 0.0507(7) Uani 1 d . .
C11 C 0.0798(2) 0.67537(13) 0.0695(3) 0.0441(6) Uani 1 d . .
C12 C 0.0864(3) 0.6474(2) -0.0718(4) 0.0748(10) Uani 1 d . .
H12A H 0.1336(3) 0.6620(2) -0.1358(4) 0.090 Uiso 1 calc R .
C13 C 0.0232(4) 0.5977(2) -0.1189(5) 0.103(2) Uani 1 d . .
H13A H 0.0284(4) 0.5784(2) -0.2143(5) 0.124 Uiso 1 calc R .
C14 C -0.0471(3) 0.5765(2) -0.0263(7) 0.105(2) Uani 1 d . .
H14A H -0.0913(3) 0.5445(2) -0.0605(7) 0.126 Uiso 1 calc R .
C15 C -0.0528(3) 0.6020(2) 0.1161(7) 0.117(2) Uani 1 d . .
H15A H -0.0993(3) 0.5862(2) 0.1803(7) 0.140 Uiso 1 calc R .
C16 C 0.0109(2) 0.6516(2) 0.1648(5) 0.0920(13) Uani 1 d . .
H16A H 0.0073(2) 0.6689(2) 0.2621(5) 0.110 Uiso 1 calc R .
C21 C 0.2596(3) 0.7500 0.0331(3) 0.0412(8) Uani 1 d S .
C22 C 0.3055(2) 0.6878(2) 0.0058(4) 0.0715(10) Uani 1 d . .
H22A H 0.2766(2) 0.6451(2) 0.0260(4) 0.086 Uiso 1 calc R .
C23 C 0.3956(3) 0.6890(2) -0.0522(5) 0.0919(13) Uani 1 d . .
H23A H 0.4263(3) 0.6469(2) -0.0705(5) 0.110 Uiso 1 calc R .
C24 C 0.4387(4) 0.7500 -0.0821(6) 0.087(2) Uani 1 d S .
H24A H 0.4981(4) 0.7500 -0.1233(6) 0.130 Uiso 1 calc SR .
C31 C 0.1724(2) 0.7500 0.3200(4) 0.0402(8) Uani 1 d S .
C32 C 0.1886(3) 0.6883(2) 0.3921(3) 0.0808(11) Uani 1 d . .
H32A H 0.1777(3) 0.6459(2) 0.3434(3) 0.097 Uiso 1 calc R .
C33 C 0.2215(4) 0.6886(2) 0.5387(4) 0.1000(15) Uani 1 d . .
H33A H 0.2328(4) 0.6463(2) 0.5877(4) 0.120 Uiso 1 calc R .
C34 C 0.2369(4) 0.7500 0.6098(5) 0.0813(15) Uani 1 d S .
H34A H 0.2583(4) 0.7500 0.7082(5) 0.122 Uiso 1 calc SR .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Cu1 C1 121.33(13) . . ?
C2 Cu1 N1 125.94(13) . . ?
C1 Cu1 N1 112.73(12) . . ?
C11 P1 C11 105.3(2) . 7_575 ?
C11 P1 C21 111.70(10) . . ?
C11 P1 C21 111.70(10) 7_575 . ?
C11 P1 C31 111.61(11) . . ?
C11 P1 C31 111.61(11) 7_575 . ?
C21 P1 C31 105.0(2) . . ?
C2 N1 Cu1 175.6(3) 2_664 . ?
C1 C1 Cu1 178.7(5) 5_665 . ?
N1 C2 Cu1 177.0(3) 2_665 . ?
C12 C11 C16 119.2(3) . . ?
C12 C11 P1 121.1(2) . . ?
C16 C11 P1 119.2(2) . . ?
C11 C12 C13 120.1(4) . . ?
C14 C13 C12 120.4(4) . . ?
C13 C14 C15 120.2(4) . . ?
C14 C15 C16 119.8(4) . . ?
C15 C16 C11 120.2(4) . . ?
C22 C21 C22 118.6(4) . 7_575 ?
C22 C21 P1 120.5(2) . . ?
C22 C21 P1 120.5(2) 7_575 . ?
C21 C22 C23 119.7(4) . . ?
C24 C23 C22 121.1(4) . . ?
C23 C24 C23 119.7(5) . 7_575 ?
C32 C31 C32 119.5(4) 7_575 . ?
C32 C31 P1 119.9(2) 7_575 . ?
C32 C31 P1 119.9(2) . . ?
C31 C32 C33 120.0(3) . . ?
C34 C33 C32 120.1(3) . . ?
C33 C34 C33 120.1(4) . 7_575 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C2 1.885(3) . ?
Cu1 C1 1.935(4) . ?
Cu1 N1 1.947(3) . ?
P1 C11 1.787(2) . ?
P1 C11 1.787(2) 7_575 ?
P1 C21 1.797(4) . ?
P1 C31 1.797(3) . ?
N1 C2 1.145(4) 2_664 ?
C1 C1 1.132(8) 5_665 ?
C2 N1 1.145(4) 2_665 ?
C11 C12 1.372(4) . ?
C11 C16 1.382(4) . ?
C12 C13 1.377(5) . ?
C13 C14 1.366(6) . ?
C14 C15 1.363(7) . ?
C15 C16 1.384(5) . ?
C21 C22 1.377(4) . ?
C21 C22 1.377(4) 7_575 ?
C22 C23 1.393(5) . ?
C23 C24 1.342(5) . ?
C24 C23 1.342(5) 7_575 ?
C31 C32 1.359(3) 7_575 ?
C31 C32 1.359(3) . ?
C32 C33 1.391(5) . ?
C33 C34 1.349(5) . ?
C34 C33 1.349(5) 7_575 ?
