#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:31:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179923 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/18/7021851.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7021851
loop_
_publ_author_name
'Murphy, Michael J.'
'D'Alessandro, Deanna M'
'Kepert, Cameron J.'
_publ_section_title
;
 A porous Mn(v) coordination framework with PtS topology: assessment of
 the influence of a terminal nitride on CO2 sorption.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13308
_journal_page_last               13310
_journal_paper_doi               10.1039/c3dt51721g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '[Zn{MnN(CN)4(OH2)}](H2O)2(CH3OH)'
_chemical_formula_sum            'C5 H10 Mn N5 O4 Zn'
_chemical_formula_weight         324.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           131
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      131
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.51110(10)
_cell_length_b                   7.51110(10)
_cell_length_c                   13.4593(5)
_cell_measurement_reflns_used    5377
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.35
_cell_measurement_theta_min      3.09
_cell_volume                     759.33(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11832
_diffrn_reflns_theta_full        29.35
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         4.89
_exptl_absorpt_coefficient_mu    2.416
_exptl_absorpt_correction_T_max  0.8302
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro, Agilent Technologies
 Version 1.171.35.21
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         469
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0667P)²+1.3721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                451
_reflns_number_total             469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51721g.txt
_cod_data_source_block           100
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7021851
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, y, -z'
'x, -y, -z'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'
'x, -y, z'
'-x, y, z'
'-y, -x, z-1/2'
'y, x, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.5000 0.5000 0.2500 0.0312(4) Uani 1 8 d S
Mn1 Mn 0.0000 0.4384(3) 0.0000 0.0351(6) Uani 0.50 4 d SP
N2 N 0.0000 0.221(5) 0.0000 0.040(5) Uani 0.50 4 d SP
O1 O 0.0000 0.731(3) 0.0000 0.040(5) Uani 0.50 4 d SP
C1 C 0.1861(7) 0.4683(7) 0.1030(4) 0.0319(13) Uiso 0.50 1 d P
N1 N 0.2912(5) 0.4766(9) 0.1628(3) 0.0337(11) Uiso 0.50 1 d P
O11 O 0.0000 0.177(10) 0.224(7) 0.36(4) Uiso 0.25 2 d SPD
H11 H -0.0395 0.1879 0.1660 0.547 Uiso 0.125 1 calc PR
C11 C 0.0000 0.0000 0.2500 0.36(4) Uiso 1 8 d SD
H11A H 0.1159 -0.0525 0.2340 0.541 Uiso 0.125 1 calc PR
H11B H -0.0936 -0.0624 0.2131 0.541 Uiso 0.125 1 calc PR
H11C H -0.0224 -0.0113 0.3215 0.541 Uiso 0.125 1 calc PR
O21 O 0.0000 0.591(4) 0.407(3) 0.34(2) Uiso 0.50 2 d SP
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0386(5) 0.0386(5) 0.0165(5) 0.000 0.000 0.000
Mn1 0.0295(9) 0.0520(14) 0.0237(8) 0.000 0.000 0.000
N2 0.047(3) 0.015(15) 0.056(3) 0.000 0.000 0.000
O1 0.047(3) 0.015(15) 0.056(3) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Zn1 N1 119.9(3) 8_665 .
N1 Zn1 N1 110.87(12) 8_665 13_565
N1 Zn1 N1 10.2(4) . 13_565
N1 Zn1 N1 10.2(4) 8_665 11_566
N1 Zn1 N1 110.87(12) . 11_566
N1 Zn1 N1 102.3(3) 13_565 11_566
N1 Zn1 N1 102.3(3) 8_665 2_665
N1 Zn1 N1 106.7(2) . 2_665
N1 Zn1 N1 105.8(2) 13_565 2_665
N1 Zn1 N1 110.87(12) 11_566 2_665
N1 Zn1 N1 110.87(12) 8_665 14_655
N1 Zn1 N1 105.8(2) . 14_655
N1 Zn1 N1 106.7(2) 13_565 14_655
N1 Zn1 N1 119.9(4) 11_566 14_655
N1 Zn1 N1 10.2(4) 2_665 14_655
N1 Zn1 N1 105.8(2) 8_665 12_656
N1 Zn1 N1 110.87(12) . 12_656
N1 Zn1 N1 119.9(4) 13_565 12_656
N1 Zn1 N1 106.7(2) 11_566 12_656
N1 Zn1 N1 110.87(12) 2_665 12_656
N1 Zn1 N1 102.3(3) 14_655 12_656
N1 Zn1 N1 106.7(2) 8_665 7
N1 Zn1 N1 102.3(3) . 7
N1 Zn1 N1 110.87(12) 13_565 7
N1 Zn1 N1 105.8(2) 11_566 7
N1 Zn1 N1 119.9(3) 2_665 7
N1 Zn1 N1 110.87(12) 14_655 7
N1 Zn1 N1 10.2(4) 12_656 7
N2 Mn1 C1 96.50(17) . .
N2 Mn1 C1 96.50(17) . 5
C1 Mn1 C1 167.0(3) . 5
N2 Mn1 C1 96.50(17) . 10
C1 Mn1 C1 88.8(3) . 10
C1 Mn1 C1 89.8(3) 5 10
N2 Mn1 C1 96.50(17) . 14
C1 Mn1 C1 89.8(3) . 14
C1 Mn1 C1 88.8(3) 5 14
C1 Mn1 C1 167.0(3) 10 14
N2 Mn1 O1 180.000(3) . .
C1 Mn1 O1 83.50(17) . .
C1 Mn1 O1 83.50(17) 5 .
C1 Mn1 O1 83.50(17) 10 .
C1 Mn1 O1 83.50(17) 14 .
N1 C1 Mn1 176.6(6) . .
C1 N1 Zn1 171.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.967(4) 8_665
Zn1 N1 1.967(4) .
Zn1 N1 1.967(4) 13_565
Zn1 N1 1.967(4) 11_566
Zn1 N1 1.967(4) 2_665
Zn1 N1 1.967(4) 14_655
Zn1 N1 1.967(4) 12_656
Zn1 N1 1.967(4) 7
Mn1 N2 1.64(3) .
Mn1 C1 1.981(5) .
Mn1 C1 1.981(5) 5
Mn1 C1 1.981(5) 10
Mn1 C1 1.981(5) 14
Mn1 O1 2.20(2) .
C1 N1 1.129(6) .
O11 C11 1.37(7) .
O21 O21 1.37(7) 2_565
