Exploring Ag⋯H‒B interactions in coordination polymers: silver‒alkanedinitrile networks with cobalt carbaborane anions
Cunha-Silva, Luís; Hardie, Michaele J.; CrystEngComm 14 (2012) 3367–; doi:10.1039/c2ce00003b

data_7207719
_publ_section_title
;
 Exploring Ag&#x22EF;H--B interactions in coordination polymers:
 silver--alkanedinitrile networks with cobalt carbaborane anions
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3367
_journal_paper_doi               10.1039/c2ce00003b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C28 H90 Ag3 B54 Co3 N4'
_chemical_formula_sum            'C28 H90 Ag3 B54 Co3 N4'
_chemical_formula_weight         1567.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '23 December 2011'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.846(7)
_cell_length_b                   12.174(2)
_cell_length_c                   30.395(6)
_cell_measurement_reflns_used    1734
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.96
_cell_volume                     13288(5)
_computing_cell_refinement       'APEX2 '
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT+ (Bruker, 1997-2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXTL '
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi scans'
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            66110
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  0.7687
_exptl_absorpt_correction_T_min  0.4458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6224
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         13542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+3.3499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                9887
_reflns_number_total             13542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce00003b.txt
_cod_data_source_block           Comp-2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7207719