Halo and Pseudohalo Cu(I)-Pyridinato Double Chains with Tunable Physical Properties.
Hassanein, K.; Amo-Ochoa, P; Gómez-García, C J; Delgado, S.; Castillo, O.; Ocón, P; Martínez, J I; Perles, J.; Zamora, F.; Inorganic chemistry 54 (2015) 10738–10747; doi:10.1021/acs.inorgchem.5b01754

data_4346599
_publ_contact_author
;
 Pilar Amo-Ochoa. 
 Departamento de Quimica Inorganica. 
 Universidad Autonoma de Madrid.
 E-28049 Madrid, Spain
;
_publ_section_title
;
 Halo and Pseudohalo Cu(I)-Pyridinato Double Chains with Tunable Physical
 Properties.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10738
_journal_page_last               10747
_journal_paper_doi               10.1021/acs.inorgchem.5b01754
_journal_volume                  54
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C5 H5 Br Cu N3 O2'
_chemical_formula_structural     'C5 H5 Br Cu N3 O2'
_chemical_formula_sum            'C5 H5 Br Cu N3 O2'
_chemical_formula_weight         282.57
_chemical_name_systematic
;
catena-poly[(m3-bromide)(2-amino-5-nitropyridine)copper(I)] 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.565(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.78080(10)
_cell_length_b                   7.2375(2)
_cell_length_c                   28.8150(11)
_cell_measurement_reflns_used    4998
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.23
_cell_volume                     787.69(4)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 2006)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'IPDS IT'
_diffrn_measurement_method       \w
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            4998
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.802
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
X-RED; Stoe & Cie, 2001
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.374
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.374
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0161P)^2^+2.5056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                1602
_reflns_number_total             1704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01754_si_002.cif
_cod_data_source_block           compound-2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4346599