Tuning Molecular Structures Using Weak Noncovalent Interactions: Theoretical Study and Structure oftrans-Bis(2-chloropyridine)dihalocopper(II) andtrans-Bis(3-chloropyridine)dibromocopper(II)
Awwadi, Firas; Willett, Roger D.; Twamley, Brendan; Crystal Growth & Design 11 (2011) 5316–; doi:10.1021/cg200893n

data_4501211
_publ_section_title
;
 Tuning Molecular Structures Using Weak Noncovalent Interactions:
 Theoretical Study and Structure
 oftrans-Bis(2-chloropyridine)dihalocopper(II)
 andtrans-Bis(3-chloropyridine)dibromocopper(II)
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5316
_journal_paper_doi               10.1021/cg200893n
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C10 H8 Br2 Cl2 Cu N2'
_chemical_formula_sum            'C10 H8 Br2 Cl2 Cu N2'
_chemical_formula_weight         450.44
_chemical_name_common            (3-ClPy)2CuBr2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.521(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9041(5)
_cell_length_b                   13.8156(16)
_cell_length_c                   12.1585(14)
_cell_measurement_reflns_used    2326
_cell_measurement_temperature    86(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.23
_cell_volume                     655.77(14)
_computing_cell_refinement       'Bruker SAINT+ v. 6.45'
_computing_data_collection       'Bruker SMART v. 5.626'
_computing_data_reduction        'Bruker SAINT+ v. 6.45'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.12'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.12'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.12'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.12'
_diffrn_ambient_temperature      86(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5656
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        <0.01
_exptl_absorpt_coefficient_mu    8.142
_exptl_absorpt_correction_T_max  0.8541
_exptl_absorpt_correction_T_min  0.1434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS: SAINT+, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0460P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                1250
_reflns_number_total             1501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200893n_si_003.cif
_cod_data_source_block           bt690
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' 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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4501211