Crystal structures of {[Cu(Lpn)~2~][Fe(CN)~5~(NO)]·H~2~O}~<i>n~</i> and {[Cu(Lpn)~2~]~3~[Cr(CN)~6~]~2~·5H~2~O}~<i>n~</i> [where Lpn = (<i>R</i>)-propane-1,2-diamine]: two heterometallic chiral cyanide-bridged coordination polymers
Sereda, Olha; Stoeckli-Evans, Helen; Acta Crystallographica Section E 71 (2015) 392–397; doi:10.1107/S2056989015005253

data_2240508
_publ_section_title
;
 Crystal structures of
 {[Cu(Lpn)~2~][Fe(CN)~5~(NO)]&#x00B7;H~2~O}~<i>n~</i> and
 {[Cu(Lpn)~2~]~3~[Cr(CN)~6~]~2~&#x00B7;5H~2~O}~<i>n~</i> [where Lpn =
 (<i>R</i>)-propane-1,2-diamine]: two heterometallic chiral
 cyanide-bridged coordination polymers
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              392
_journal_page_last               397
_journal_paper_doi               10.1107/S2056989015005253
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cr2 Cu3 (C N)12 (C3 H10 N2)6], 5H2 O'
_chemical_formula_moiety         'C30 H60 Cr2 Cu3 N24, 5(H2 O)'
_chemical_formula_sum            'C30 H70 Cr2 Cu3 N24 O5'
_chemical_formula_weight         1141.72
_chemical_name_systematic
'Poly[[hexa-\m-cyanido-\k^12^<i>C</i>:<i>N</i>-hexacyanido-\k^6^<i>C</i>-hexakis[(<i>R</i>)-propane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>']dichromiun(III)tricopper(II)] pentahydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL2014
_cell_angle_alpha                90
_cell_angle_beta                 103.973(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1474(10)
_cell_length_b                   17.6136(10)
_cell_length_c                   15.5376(14)
_cell_measurement_reflns_used    21484
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      0.14
_cell_volume                     2694.9(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
PLATON  (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\f + \w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21461
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.124
_diffrn_reflns_theta_min         2.068
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.67793
_exptl_absorpt_correction_T_min  0.58264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS in PLATON; Spek, 2009)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.614
_refine_diff_density_min         -1.048
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1754 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         10308
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.786
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                4948
_reflns_number_total             10308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7374sup1.cif
_cod_data_source_block           II
_cod_database_code               2240508
_cod_database_fobs_code          2240508
_shelx_hkl_checksum              24395
_shelx_res_checksum              31056
_shelxl_version_number           2014/6