#------------------------------------------------------------------------------
#$Date: 2022-09-15 13:30:03 +0200 (Thu 15 de Sep de 2022) $
#$Revision: 277873 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/29/7102904.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_7102904
loop_
_publ_author_name
'Mateo-Martí, Eva'
'Welte, Lorena'
'Amo-Ochoa, Pilar'
'Sanz Miguel, Pablo J'
'Gómez-Herrero, Julio'
'Martín-Gago, José A'
'Zamora, Félix'
_publ_section_title
;
 Direct evidence of nanowires formation from a Cu(I) coordination
 polymer.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              945
_journal_page_last               947
_journal_paper_doi               10.1039/b711416h
_journal_year                    2008
_chemical_formula_moiety         'C6 H5 Br Cu N O2'
_chemical_formula_sum            'C6 H5 Br Cu N O2'
_chemical_formula_weight         266.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_audit_creation_date             2007-11-19T13:34:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.612(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5964(10)
_cell_length_b                   3.8222(3)
_cell_length_c                   14.1437(7)
_cell_measurement_temperature    100(2)
_cell_volume                     756.15(9)
_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_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3879
_diffrn_reflns_theta_full        67.67
_diffrn_reflns_theta_max         67.67
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    9.836
_exptl_absorpt_correction_T_max  0.8276
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.914
_refine_diff_density_min         -1.166
_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     100
_refine_ls_number_reflns         1355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1262P)²+2.1510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                1051
_reflns_number_total             1355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711416h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_space_group_crystal_system' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7102904
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Cu1 Cu 0.42615(9) 0.2122(3) 0.73320(9) 0.0226(4) Uani 1 d . . .
Br1 Br 0.57601(6) 0.2092(2) 0.87799(6) 0.0195(4) Uani 1 d . . .
N1 N 0.3176(5) 0.185(2) 0.7948(6) 0.0277(17) Uani 1 d . . .
C2 C 0.3290(6) 0.275(2) 0.8867(6) 0.0187(17) Uani 1 d . . .
H2 H 0.3902 0.3567 0.9239 0.022 Uiso 1 calc R . .
C3 C 0.2571(6) 0.261(2) 0.9333(6) 0.0188(17) Uani 1 d . . .
H3 H 0.2665 0.3507 0.998 0.023 Uiso 1 calc R . .
C4 C 0.1714(6) 0.109(3) 0.8817(6) 0.0265(19) Uani 1 d . . .
C5 C 0.1588(6) -0.013(3) 0.7879(7) 0.030(2) Uani 1 d . . .
H5 H 0.1005 -0.1213 0.7526 0.037 Uiso 1 calc R . .
C6 C 0.2327(6) 0.024(2) 0.7454(6) 0.0266(19) Uani 1 d . . .
H6 H 0.2248 -0.0635 0.6807 0.032 Uiso 1 calc R . .
C7 C 0.0952(6) 0.075(3) 0.9333(7) 0.030(2) Uani 1 d . . .
O8 O 0.0187(5) -0.092(2) 0.8859(5) 0.0419(18) Uani 1 d . . .
H8 H -0.0197 -0.0985 0.9202 0.063 Uiso 1 calc R . .
O9 O 0.1092(5) 0.201(2) 1.0186(5) 0.0356(17) Uani 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0203(7) 0.0313(8) 0.0166(7) 0.0001(5) 0.0061(5) -0.0021(5)
Br1 0.0190(5) 0.0241(5) 0.0130(5) -0.0009(3) 0.0007(3) 0.0001(3)
N1 0.017(3) 0.044(5) 0.022(4) -0.002(3) 0.005(3) -0.001(3)
C2 0.012(3) 0.026(4) 0.016(4) -0.004(3) -0.001(3) 0.000(3)
C3 0.019(4) 0.020(4) 0.016(4) 0.003(3) 0.004(3) 0.003(3)
C4 0.028(4) 0.030(5) 0.022(4) 0.005(4) 0.008(4) 0.003(4)
C5 0.025(4) 0.031(5) 0.033(5) 0.003(4) 0.005(4) 0.000(4)
C6 0.029(4) 0.025(4) 0.023(4) 0.002(3) 0.003(3) 0.007(4)
C7 0.024(4) 0.029(5) 0.039(5) 0.001(4) 0.012(4) -0.001(4)
O8 0.027(3) 0.063(5) 0.035(4) 0.000(4) 0.008(3) -0.009(4)
O9 0.025(3) 0.063(5) 0.021(3) -0.008(3) 0.010(3) -0.008(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
N1 Cu1 Br1 116.6(2) . 2_656 ?
N1 Cu1 Br1 111.4(2) . 2_646 ?
Br1 Cu1 Br1 101.41(5) 2_656 2_646 ?
N1 Cu1 Br1 104.7(2) . . ?
Br1 Cu1 Br1 111.75(6) 2_656 . ?
Br1 Cu1 Br1 111.15(6) 2_646 . ?
N1 Cu1 Cu1 128.3(2) . 2_656 ?
Br1 Cu1 Cu1 56.88(3) 2_656 2_656 ?
Br1 Cu1 Cu1 120.23(7) 2_646 2_656 ?
Br1 Cu1 Cu1 54.87(5) . 2_656 ?
N1 Cu1 Cu1 123.3(2) . 2_646 ?
Br1 Cu1 Cu1 120.06(7) 2_656 2_646 ?
Br1 Cu1 Cu1 56.72(3) 2_646 2_646 ?
Br1 Cu1 Cu1 54.44(5) . 2_646 ?
Cu1 Cu1 Cu1 85.41(7) 2_656 2_646 ?
Cu1 Br1 Cu1 101.41(5) 2_646 2_656 ?
Cu1 Br1 Cu1 68.68(4) 2_646 . ?
Cu1 Br1 Cu1 68.41(4) 2_656 . ?
C2 N1 C6 117.4(8) . . ?
C2 N1 Cu1 121.5(6) . . ?
C6 N1 Cu1 120.5(6) . . ?
N1 C2 C3 124.1(8) . . ?
N1 C2 H2 117.9 . . ?
C3 C2 H2 117.9 . . ?
C4 C3 C2 117.3(8) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C5 C4 C3 120.4(8) . . ?
C5 C4 C7 122.0(9) . . ?
C3 C4 C7 117.6(8) . . ?
C4 C5 C6 118.7(8) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 121.6(8) . . ?
N1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
O9 C7 O8 124.4(8) . . ?
O9 C7 C4 119.5(8) . . ?
O8 C7 C4 116.1(9) . . ?
C7 O8 H8 109.5 . . ?
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 N1 2.017(8) . ?
Cu1 Br1 2.4605(15) 2_656 ?
Cu1 Br1 2.4783(15) 2_646 ?
Cu1 Br1 2.5332(15) . ?
Cu1 Cu1 2.8177(19) 2_656 ?
Cu1 Cu1 2.8177(19) 2_646 ?
Br1 Cu1 2.4605(15) 2_646 ?
Br1 Cu1 2.4783(15) 2_656 ?
N1 C2 1.310(11) . ?
N1 C6 1.381(12) . ?
C2 C3 1.391(13) . ?
C2 H2 0.95 . ?
C3 C4 1.382(13) . ?
C3 H3 0.95 . ?
C4 C5 1.368(13) . ?
C4 C7 1.501(12) . ?
C5 C6 1.383(13) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 O9 1.260(12) . ?
C7 O8 1.296(12) . ?
O8 H8 0.84 . ?
