#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:38:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179196 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/35/4313562.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_4313562
loop_
_publ_author_name
'Barton H. Hamilton'
'Kathryn A. Kelly'
'Wilhelm Malasi'
'Christopher J. Ziegler'
_publ_section_title
;
 Tetrakis(imidazolyl)borate-Based Coordination Polymers: Group II Network
 Solids, M[B(Im)4]2(H2O)2 (M = Mg, Ca, Sr)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3067
_journal_page_last               3073
_journal_paper_doi               10.1021/ic026244x
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C24 H28 B2 N16 O2 Sr'
_chemical_formula_weight         681.86
_chemical_name_common            'Stronitum tetrakis(imidazolyl)borate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.04(3)
_cell_angle_beta                 107.87(3)
_cell_angle_gamma                117.87(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4104(19)
_cell_length_b                   9.809(2)
_cell_length_c                   10.525(2)
_cell_measurement_reflns_used    3331
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.10
_cell_volume                     790.5(5)
_computing_cell_refinement       P3
_computing_data_collection       P3
_computing_data_reduction        xdisk
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'P2(1) Syntex'
_diffrn_measurement_method       'ω 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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3331
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.10
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  3/97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.016
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.114
_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     249
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0504
_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)+(0.0115P)²+3.2782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                2289
_reflns_number_total             2779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026244xsi20021206_024518_4.cif
_cod_data_source_block           Sr[B(Im)4]2(2H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

'_symmetry_cell_setting' value 'Triclinic'
changed to 'triclinic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        790.5(3)
_cod_database_code               4313562
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.5000 0.5000 0.5000 0.01737(19) Uani 1 2 d S . .
B1 B 0.7643(7) 0.1258(6) 0.8542(5) 0.0174(11) Uani 1 1 d . . .
O1 O 0.8039(5) 0.6576(5) 0.5216(4) 0.0305(9) Uani 1 1 d . . .
N2 N 0.6297(5) 0.1565(4) 0.7544(4) 0.0165(8) Uani 1 1 d . . .
N8 N 0.6868(5) 0.9439(4) 0.8349(4) 0.0152(8) Uani 1 1 d . . .
N3 N 0.8100(5) 0.2018(4) 1.0041(4) 0.0168(8) Uani 1 1 d . . .
N5 N 0.9290(5) 0.1951(4) 0.8200(4) 0.0162(8) Uani 1 1 d . . .
N1 N 0.5205(5) 0.2882(4) 0.6351(4) 0.0222(9) Uani 1 1 d . . .
N7 N 0.6054(5) 0.6963(4) 0.7367(4) 0.0216(9) Uani 1 1 d . . .
N4 N 0.9176(5) 0.2589(5) 1.2357(4) 0.0256(9) Uani 1 1 d . . .
N6 N 1.0925(5) 0.2433(5) 0.6931(4) 0.0236(9) Uani 1 1 d . . .
C9 C 1.0950(6) 0.2390(5) 0.9072(5) 0.0195(10) Uani 1 1 d . . .
H9 H 1.121(6) 0.249(5) 1.000(5) 0.018(12) Uiso 1 1 d . . .
C12 C 0.5612(6) 0.8401(5) 0.8793(5) 0.0193(10) Uani 1 1 d . . .
H12 H 0.523(6) 0.875(5) 0.944(5) 0.021(13) Uiso 1 1 d . . .
C7 C 0.9359(6) 0.1995(5) 0.6929(5) 0.0188(10) Uani 1 1 d . . .
H7 H 0.834(6) 0.168(5) 0.606(5) 0.023(13) Uiso 1 1 d . . .
C1 C 0.6636(6) 0.2931(5) 0.7133(5) 0.0208(11) Uani 1 1 d . . .
H1 H 0.790(7) 0.392(6) 0.744(5) 0.038(15) Uiso 1 1 d . . .
C3 C 0.3856(7) 0.1405(6) 0.6268(5) 0.0227(11) Uani 1 1 d . . .
H3 H 0.262(7) 0.105(6) 0.571(5) 0.038(15) Uiso 1 1 d . . .
C2 C 0.4502(6) 0.0599(5) 0.6998(5) 0.0203(10) Uani 1 1 d . . .
H2 H 0.3860 -0.0413 0.7111 0.024 Uiso 1 1 calc R . .
C6 C 0.8240(6) 0.3438(5) 1.0543(5) 0.0223(11) Uani 1 1 d . . .
H6 H 0.793(7) 0.397(6) 0.987(5) 0.032(15) Uiso 1 1 d . . .
C4 C 0.8702(6) 0.1591(6) 1.1205(5) 0.0224(11) Uani 1 1 d . . .
H4 H 0.866(6) 0.061(6) 1.115(5) 0.027(13) Uiso 1 1 d . . .
C11 C 0.5143(6) 0.6906(5) 0.8187(5) 0.0217(11) Uani 1 1 d . . .
H11 H 0.4321 0.5975 0.8308 0.026 Uiso 1 1 calc R . .
C5 C 0.8878(7) 0.3761(6) 1.1931(5) 0.0256(11) Uani 1 1 d . . .
H5 H 0.9087 0.4647 1.2517 0.031 Uiso 1 1 calc R . .
C8 C 1.1928(7) 0.2681(6) 0.8299(5) 0.0229(11) Uani 1 1 d . . .
H8 H 1.322(7) 0.305(6) 0.861(5) 0.028(14) Uiso 1 1 d . . .
C10 C 0.7068(6) 0.8496(5) 0.7495(4) 0.0188(10) Uani 1 1 d . . .
H10 H 0.778(6) 0.891(5) 0.700(5) 0.022(13) Uiso 1 1 d . . .
H14 H 0.903(7) 0.712(6) 0.589(5) 0.024(14) Uiso 1 1 d . . .
H13 H 0.855(8) 0.704(8) 0.460(7) 0.06(2) Uiso 1 1 d . . .
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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
_geom_angle_publ_flag
O1 Sr1 O1 180.0 2_666 . ?
O1 Sr1 N7 85.29(14) 2_666 2_666 ?
O1 Sr1 N7 94.71(14) . 2_666 ?
O1 Sr1 N7 94.71(14) 2_666 . ?
O1 Sr1 N7 85.29(14) . . ?
N7 Sr1 N7 180.000(1) 2_666 . ?
O1 Sr1 N1 80.44(13) 2_666 . ?
O1 Sr1 N1 99.56(13) . . ?
N7 Sr1 N1 90.95(12) 2_666 . ?
N7 Sr1 N1 89.05(12) . . ?
O1 Sr1 N1 99.56(13) 2_666 2_666 ?
O1 Sr1 N1 80.44(13) . 2_666 ?
N7 Sr1 N1 89.05(12) 2_666 2_666 ?
N7 Sr1 N1 90.95(12) . 2_666 ?
N1 Sr1 N1 180.000(1) . 2_666 ?
N3 B1 N2 110.3(4) . . ?
N3 B1 N5 110.6(4) . . ?
N2 B1 N5 109.0(4) . . ?
N3 B1 N8 108.7(3) . 1_545 ?
N2 B1 N8 109.5(4) . 1_545 ?
N5 B1 N8 108.7(4) . 1_545 ?
C1 N2 C2 105.5(4) . . ?
C1 N2 B1 126.4(4) . . ?
C2 N2 B1 127.8(4) . . ?
C10 N8 C12 105.6(4) . . ?
C10 N8 B1 125.4(4) . 1_565 ?
C12 N8 B1 128.0(4) . 1_565 ?
C4 N3 C6 103.8(4) . . ?
C4 N3 B1 128.3(4) . . ?
C6 N3 B1 127.3(4) . . ?
C7 N5 C9 105.2(4) . . ?
C7 N5 B1 127.1(4) . . ?
C9 N5 B1 126.8(4) . . ?
C1 N1 C3 104.9(4) . . ?
C1 N1 Sr1 127.2(3) . . ?
C3 N1 Sr1 127.5(3) . . ?
C10 N7 C11 104.9(4) . . ?
C10 N7 Sr1 116.8(3) . . ?
C11 N7 Sr1 128.9(3) . . ?
C4 N4 C5 104.2(4) . . ?
C7 N6 C8 104.0(4) . . ?
C8 C9 N5 107.3(4) . . ?
C11 C12 N8 106.4(4) . . ?
N6 C7 N5 113.3(4) . . ?
N1 C1 N2 112.6(4) . . ?
C2 C3 N1 109.9(4) . . ?
C3 C2 N2 107.1(4) . . ?
C5 C6 N3 107.8(4) . . ?
N4 C4 N3 114.0(4) . . ?
C12 C11 N7 110.4(4) . . ?
C6 C5 N4 110.2(4) . . ?
C9 C8 N6 110.2(4) . . ?
N7 C10 N8 112.7(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O1 2.457(4) 2_666 ?
Sr1 O1 2.457(4) . ?
Sr1 N7 2.631(4) 2_666 ?
Sr1 N7 2.631(4) . ?
Sr1 N1 2.645(4) . ?
Sr1 N1 2.645(4) 2_666 ?
B1 N3 1.533(6) . ?
B1 N2 1.544(6) . ?
B1 N5 1.545(6) . ?
B1 N8 1.549(6) 1_545 ?
N2 C1 1.361(5) . ?
N2 C2 1.383(6) . ?
N8 C10 1.360(6) . ?
N8 C12 1.390(6) . ?
N8 B1 1.549(6) 1_565 ?
N3 C4 1.366(6) . ?
N3 C6 1.385(6) . ?
N5 C7 1.361(6) . ?
N5 C9 1.380(6) . ?
N1 C1 1.321(6) . ?
N1 C3 1.383(6) . ?
N7 C10 1.319(6) . ?
N7 C11 1.378(6) . ?
N4 C4 1.311(6) . ?
N4 C5 1.378(6) . ?
N6 C7 1.327(6) . ?
N6 C8 1.387(6) . ?
C9 C8 1.356(7) . ?
C12 C11 1.357(6) . ?
C3 C2 1.355(6) . ?
C6 C5 1.346(7) . ?
