The crystal structure and magnetic properties of 3-pyridinecarboxylate-bridged Re(ii)M(ii) complexes (M = Cu, Ni, Co and Mn).
Pacheco, Mario; Cuevas, Alicia; González-Platas, Javier; Lloret, Francesc; Julve, Miguel; Kremer, Carlos; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11636–11648; doi:10.1039/c5dt01321f

data_7035176
_publ_section_title
;
 The crystal structure and magnetic properties of
 3-pyridinecarboxylate-bridged Re(ii)M(ii) complexes (M = Cu, Ni, Co and
 Mn).
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11636
_journal_page_last               11648
_journal_paper_doi               10.1039/c5dt01321f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C26 H20 Br4 Cu N6 O3 Re'
_chemical_formula_sum            'C26 H20 Br4 Cu N6 O3 Re'
_chemical_formula_weight         1033.86
_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'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-03-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-03-23 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.4673(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.61543(13)
_cell_length_b                   16.76550(16)
_cell_length_c                   16.03665(17)
_cell_measurement_reflns_used    7224
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.6004
_cell_measurement_theta_min      3.8171
_cell_volume                     3113.47(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -37.00   -4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5113  125.0000 -150.0000 33

  2 omega -113.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5113  -57.0000   60.0000 102

  3 omega  -49.00   31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5113   38.0000 -150.0000 80

  4 omega -135.00 -109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000 -125.0000  -60.0000 26

  5 omega   77.00  148.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6751   61.0000 -180.0000 71

  6 omega   36.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6751  -30.0000 -150.0000 54

  7 omega   30.00   84.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6751  -30.0000   30.0000 54

  8 omega   43.00  139.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6751  -77.0000   30.0000 96

  9 omega   34.00   88.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6751  -45.0000  -60.0000 54

 10 omega   84.00  151.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6751   30.0000  150.0000 67

 11 omega   34.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6751 -125.0000    0.0000 56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1004531000
_diffrn_orient_matrix_UB_12      -0.0134159000
_diffrn_orient_matrix_UB_13      0.0670377000
_diffrn_orient_matrix_UB_21      -0.0151635000
_diffrn_orient_matrix_UB_22      0.0855494000
_diffrn_orient_matrix_UB_23      0.0325287000
_diffrn_orient_matrix_UB_31      -0.0858358000
_diffrn_orient_matrix_UB_32      -0.0307679000
_diffrn_orient_matrix_UB_33      0.0611178000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11554
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.817
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.668
_exptl_absorpt_correction_T_max  0.214
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.1924
_refine_diff_density_max         1.380
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.00065(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+3.7336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5085
_reflns_number_total             5489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01321f2.cif
_cod_data_source_block           pyc_cu
_cod_depositor_comments
'Adding full bibliography for 7035172--7035176.cif.'
_cod_database_code               7035176
_chemical_oxdiff_formula         'C26 H20 N6 O3 Br4 Cu1 Re1'
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'