One-dimensional coordination polymers of [Co3(dpa)4]^2+^ and [MF6]^2-^ (M = ReIV, ZrIV and SnIV)
Vladimir Bulicanu; Kasper S. Pedersen; Mathieu Rouzieres; Jesper Bendix; Pierre Dechambenoit; Rodolphe Clerac; Elizabeth A. Hillard; Chem.Commun. 51 (2015) 17748–; doi:10.1039/C5cc06704A

data_7118153
_publ_section_title
;
 One-dimensional coordination polymers of [Co3(dpa)4]^2+^ and [MF6]^2-^ (M
 = ReIV, ZrIV and SnIV)
;
_journal_coden_Cambridge         182
_journal_name_full               Chem.Commun.
_journal_page_first              17748
_journal_paper_doi               10.1039/C5cc06704A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'F6 Re, 2(C24 H20 P), C2 H3 N'
_chemical_formula_sum            'C50 H43 F6 N P2 Re'
_chemical_formula_weight         1020.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-07-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-07-29 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                104.686(1)
_cell_angle_beta                 92.005(1)
_cell_angle_gamma                106.919(1)
_cell_formula_units_Z            2
_cell_length_a                   9.9941(3)
_cell_length_b                   10.9876(4)
_cell_length_c                   21.1474(7)
_cell_measurement_temperature    100.0
_cell_volume                     2134.23(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52904
_diffrn_reflns_theta_full        25.3786
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.00
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.985
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6300
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.5872
_exptl_crystal_description       block
_exptl_crystal_F_000             1017.1629
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.6162
_refine_diff_density_min         -1.0381
_refine_diff_density_rms         0.0922
_refine_ls_d_res_high            0.8291
_refine_ls_d_res_low             20.3147
_refine_ls_goodness_of_fit_ref   1.0544
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0544
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+3.0033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                7493
_reflns_number_total             7816
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5cc06704a2.cif
_cod_data_source_block           global
_cod_database_code               7118153
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
2.b Idealised Me refined as rotating group:
 C50(H50a,H50b,H50c)
;
_olex2_submission_special_instructions 'No special instructions were received'