The crystal design of polar one-dimensional hydrogen-bonded copper coordination complexes.
Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Satomi, Koichiro; Suzuki, Yasutaka; Noro, Shin-Ichiro; Nakamura, Takayoshi; Kawamata, Jun; Akutagawa, Tomoyuki; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3398–3406; doi:10.1039/c5dt04865f

data_7037914
_publ_section_title
;
 The crystal design of polar one-dimensional hydrogen-bonded copper
 coordination complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3398
_journal_page_last               3406
_journal_paper_doi               10.1039/c5dt04865f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C24 H20 Br2 Cu N2 O5'
_chemical_formula_sum            'C24 H20 Br2 Cu N2 O5'
_chemical_formula_weight         639.79
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'by CrystalStructure 4.0'
_audit_update_record
;
2016-01-06 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 121.1004(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   15.8100(3)
_cell_length_b                   5.83189(11)
_cell_length_c                   14.8160(3)
_cell_measurement_reflns_used    4386
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      3.48
_cell_volume                     1169.71(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6300
_diffrn_reflns_theta_full        68.19
_diffrn_reflns_theta_max         68.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.664
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             634.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.670
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  868 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2047
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.5115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                1847
_reflns_number_total             2047
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5dt04865f2.cif
_cod_data_source_block           Crystal3
_cod_depositor_comments
'Adding full bibliography for 7037912--7037917.cif.'
_cod_original_cell_volume        1169.72(4)
_cod_database_code               7037914