#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:59:39 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229234 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/55/7045542.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_7045542
loop_
_publ_author_name
'Xiao, Hong'
'Zhou, Jian'
'Liu, Xing'
'Xiao, Hongping'
'Ferreira, Rute A. S.'
'Carlos, Luís D'
'Fu, Lianshe'
_publ_section_title
;
 A novel 3-D cuprous iodide polymer with a high Cu/I ratio.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3253
_journal_page_last               3257
_journal_paper_doi               10.1039/c8dt00054a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C8 H4 Cu3 I N8'
_chemical_formula_sum            'C8 H4 Cu3 I N8'
_chemical_formula_weight         529.74
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_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
_audit_update_record
;
2017-12-24 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 125.512(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.696(3)
_cell_length_b                   12.695(2)
_cell_length_c                   8.0211(14)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.43
_cell_volume                     1135.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4019
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    8.288
_exptl_absorpt_correction_T_max  0.5988
_exptl_absorpt_correction_T_min  0.4617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0181
_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/[σ²(Fo²)+(0.0171P)²+5.9038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0452
_reflns_number_gt                1009
_reflns_number_total             1050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00054a2.cif
_cod_data_source_block           100k
_cod_depositor_comments
'Adding full bibliography for 7045542--7045545.cif.'
_cod_original_cell_volume        1135.3(4)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7045542
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.52148(3) 0.5000 0.28563(4) 0.00874(10) Uani 1 2 d S
Cu1 Cu 0.5000 0.31100(5) 0.5000 0.01561(15) Uani 1 2 d S
Cu2 Cu 0.5000 0.36858(4) 0.0000 0.01201(15) Uani 1 2 d S
Cu3 Cu 0.29530(5) 0.5000 0.19945(9) 0.01385(15) Uani 1 2 d S
N1 N 0.6673(2) 0.2823(2) 0.6813(4) 0.0108(6) Uani 1 1 d .
N2 N 0.7471(2) 0.3543(2) 0.8169(4) 0.0105(6) Uani 1 1 d .
N3 N 0.8536(2) 0.3130(2) 0.9318(4) 0.0115(6) Uani 1 1 d .
N4 N 0.8463(2) 0.2116(2) 0.8740(4) 0.0105(6) Uani 1 1 d .
C1 C 0.7303(3) 0.1948(3) 0.7189(5) 0.0094(6) Uani 1 1 d .
C2 C 0.6810(3) 0.0951(3) 0.6084(5) 0.0111(7) Uani 1 1 d .
C3 C 0.7257(4) 0.0000 0.7120(7) 0.0102(9) Uani 1 2 d S
H5A H 0.7861 0.0000 0.8519 0.012 Uiso 1 2 calc SR
C4 C 0.5892(3) 0.0948(3) 0.3971(5) 0.0125(7) Uani 1 1 d .
H3A H 0.5588 0.1580 0.3266 0.015 Uiso 1 1 calc R
C5 C 0.5443(4) 0.0000 0.2944(7) 0.0135(10) Uani 1 2 d S
H4A H 0.4833 0.0000 0.1548 0.016 Uiso 1 2 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'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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
Cu2 I1 Cu2 76.05(2) . 5_665
Cu2 I1 Cu3 103.533(13) . .
Cu2 I1 Cu3 103.533(13) 5_665 .
Cu2 I1 Cu1 163.419(13) . 5_666
Cu2 I1 Cu1 89.637(18) 5_665 5_666
Cu3 I1 Cu1 71.351(10) . 5_666
Cu2 I1 Cu1 89.637(18) . .
Cu2 I1 Cu1 163.419(13) 5_665 .
Cu3 I1 Cu1 71.351(10) . .
Cu1 I1 Cu1 103.09(2) 5_666 .
N1 Cu1 N1 157.92(17) 2_656 .
N1 Cu1 I1 96.52(8) 2_656 5_666
N1 Cu1 I1 100.74(8) . 5_666
N1 Cu1 I1 100.74(8) 2_656 .
N1 Cu1 I1 96.52(8) . .
I1 Cu1 I1 76.91(2) 5_666 .
N4 Cu2 N4 118.94(16) 8_454 7_656
N4 Cu2 I1 107.79(8) 8_454 .
N4 Cu2 I1 108.68(8) 7_656 .
N4 Cu2 I1 108.68(8) 8_454 5_665
N4 Cu2 I1 107.79(8) 7_656 5_665
I1 Cu2 I1 103.95(2) . 5_665
N2 Cu3 N2 148.80(16) 2_656 5_666
N2 Cu3 I1 105.60(8) 2_656 .
N2 Cu3 I1 105.60(8) 5_666 .
C1 N1 N2 105.5(3) . .
C1 N1 Cu1 131.9(2) . .
N2 N1 Cu1 122.4(2) . .
N3 N2 N1 110.3(3) . .
N3 N2 Cu3 127.4(2) . 5_666
N1 N2 Cu3 121.6(2) . 5_666
N2 N3 N4 108.2(3) . .
C1 N4 N3 106.3(3) . .
C1 N4 Cu2 135.5(2) . 7_656
N3 N4 Cu2 117.6(2) . 7_656
N1 C1 N4 109.8(3) . .
N1 C1 C2 125.0(3) . .
N4 C1 C2 125.2(3) . .
C3 C2 C4 119.5(3) . .
C3 C2 C1 120.0(3) . .
C4 C2 C1 120.4(3) . .
C2 C3 C2 120.6(4) 6 .
C2 C3 H5A 119.7 6 .
C2 C3 H5A 119.7 . .
C5 C4 C2 119.8(3) . .
C5 C4 H3A 120.1 . .
C2 C4 H3A 120.1 . .
C4 C5 C4 120.7(4) . 6
C4 C5 H4A 119.6 . .
C4 C5 H4A 119.6 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu2 2.7085(5) .
I1 Cu2 2.7085(5) 5_665
I1 Cu3 2.7543(9) .
I1 Cu1 3.0640(6) 5_666
I1 Cu1 3.0640(6) .
Cu1 N1 1.904(3) 2_656
Cu1 N1 1.904(3) .
Cu1 I1 3.0640(6) 5_666
Cu2 N4 2.005(3) 8_454
Cu2 N4 2.005(3) 7_656
Cu2 I1 2.7085(5) 5_665
Cu3 N2 1.920(3) 2_656
Cu3 N2 1.920(3) 5_666
N1 C1 1.330(4) .
N1 N2 1.354(4) .
N2 N3 1.300(4) .
N2 Cu3 1.920(3) 5_666
N3 N4 1.352(4) .
N4 C1 1.350(4) .
N4 Cu2 2.005(3) 7_656
C1 C2 1.465(5) .
C2 C3 1.390(4) .
C2 C4 1.407(4) .
C3 C2 1.390(4) 6
C3 H5A 0.9300 .
C4 C5 1.384(4) .
C4 H3A 0.9300 .
C5 C4 1.384(4) 6
C5 H4A 0.9300 .
