#------------------------------------------------------------------------------
#$Date: 2021-03-02 10:33:55 +0200 (Tue, 02 Mar 2021) $
#$Revision: 262353 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560746.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_1560746
loop_
_publ_author_name
'Elias Jesu Packiam, D.'
'Vidyasagar, Kanamaluru'
_publ_section_title
;
 Hydrothermal syntheses and characterization of phenyl- and
 benzyl-phosphonates and ethylene- and propylene-diphosphonates of
 cobalt(II), ACo(O3PR)2·xH2O and ACo(O3P-R-PO3)·2H2O (A =
 Ca, Sr, Ba; R = Ph, CH2Ph, -CH2CH2-, -CH2CH2CH2-)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              115
_journal_page_last               122
_journal_paper_doi               10.1016/j.jssc.2018.08.031
_journal_volume                  268
_journal_year                    2018
_chemical_formula_moiety         'C2 H8 Co O8 P2 Sr'
_chemical_formula_sum            'C2 H8 Co O8 P2 Sr'
_chemical_formula_weight         368.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.138(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.953(2)
_cell_length_b                   15.166(5)
_cell_length_c                   7.972(2)
_cell_measurement_reflns_used    2293
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.69
_cell_volume                     946.5(5)
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_collection       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker ApexII ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1545
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10474
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.686
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.741
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2004)
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         10474
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0732
_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/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1994
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6777
_reflns_number_total             10474
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            7.cif
_cod_data_source_block           PCOD_7
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1560746
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.390
_shelx_estimated_absorpt_t_max   0.576
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.5000 0.46790(15) 0.7500 0.0166(7) Uani 1 2 d S T P . .
Co1 Co 0.0000 0.49857(18) 0.7500 0.0146(8) Uani 1 2 d S T P . .
P1 P 0.7787(6) 0.3901(3) 0.4415(6) 0.0123(11) Uani 1 1 d . . . . .
O1 O 0.7940(13) 0.4310(6) 0.2673(13) 0.015(3) Uani 1 1 d . . . . .
O2 O 0.9384(14) 0.4099(7) 0.5698(14) 0.020(3) Uani 1 1 d . . . . .
O3 O 0.6167(14) 0.4237(8) 0.4921(13) 0.018(3) Uani 1 1 d . . . . .
O4W O 0.2830(16) 0.3629(9) 0.5808(16) 0.026(3) Uani 1 1 d D . . . .
C1 C 0.764(3) 0.2728(12) 0.419(2) 0.018(5) Uani 1 1 d . . . . .
H2 H 0.66(2) 0.262(9) 0.33(2) 0.02(6) Uiso 1 1 d . . . . .
H1 H 0.85(3) 0.253(9) 0.40(3) 0.01(5) Uiso 1 1 d . . . . .
H4A H 0.178(11) 0.367(10) 0.59(2) 0.03(5) Uiso 1 1 d D . . . .
H4B H 0.29(2) 0.366(15) 0.478(12) 0.07(8) Uiso 1 1 d 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
O3 Sr1 O3 148.8(6) . 2_656
O3 Sr1 O4W 87.3(4) . 2_656
O3 Sr1 O4W 73.2(4) 2_656 2_656
O3 Sr1 O4W 73.2(4) . .
O3 Sr1 O4W 87.3(4) 2_656 .
O4W Sr1 O4W 102.8(6) 2_656 .
O3 Sr1 O3 130.6(4) . 6_566
O3 Sr1 O3 72.0(4) 2_656 6_566
O4W Sr1 O3 83.2(4) 2_656 6_566
O4W Sr1 O3 156.0(4) . 6_566
O3 Sr1 O3 72.0(4) . 5_666
O3 Sr1 O3 130.6(4) 2_656 5_666
O4W Sr1 O3 156.0(4) 2_656 5_666
O4W Sr1 O3 83.2(4) . 5_666
O3 Sr1 O3 100.9(5) 6_566 5_666
O3 Sr1 O1 75.9(3) . 6_566
O3 Sr1 O1 122.7(3) 2_656 6_566
O4W Sr1 O1 80.4(4) 2_656 6_566
O4W Sr1 O1 148.8(4) . 6_566
O3 Sr1 O1 54.7(3) 6_566 6_566
O3 Sr1 O1 82.8(3) 5_666 6_566
O3 Sr1 O1 122.7(3) . 5_666
O3 Sr1 O1 75.9(3) 2_656 5_666
O4W Sr1 O1 148.8(4) 2_656 5_666
O4W Sr1 O1 80.4(4) . 5_666
O3 Sr1 O1 82.8(3) 6_566 5_666
O3 Sr1 O1 54.7(3) 5_666 5_666
O1 Sr1 O1 113.0(4) 6_566 5_666
O3 Sr1 P1 104.0(3) . 6_566
O3 Sr1 P1 96.4(3) 2_656 6_566
O4W Sr1 P1 79.9(3) 2_656 6_566
O4W Sr1 P1 175.9(3) . 6_566
O3 Sr1 P1 26.6(3) 6_566 6_566
O3 Sr1 P1 93.2(3) 5_666 6_566
O1 Sr1 P1 28.1(2) 6_566 6_566
O1 Sr1 P1 98.9(2) 5_666 6_566
O3 Sr1 P1 96.4(3) . 5_666
O3 Sr1 P1 104.0(3) 2_656 5_666
O4W Sr1 P1 175.9(3) 2_656 5_666
O4W Sr1 P1 79.9(3) . 5_666
O3 Sr1 P1 93.2(3) 6_566 5_666
O3 Sr1 P1 26.6(3) 5_666 5_666
O1 Sr1 P1 98.9(2) 6_566 5_666
O1 Sr1 P1 28.1(2) 5_666 5_666
P1 Sr1 P1 97.63(16) 6_566 5_666
O3 Sr1 Sr1 158.3(2) . 5_667
O3 Sr1 Sr1 36.7(3) 2_656 5_667
O4W Sr1 Sr1 75.5(3) 2_656 5_667
O4W Sr1 Sr1 123.1(3) . 5_667
O3 Sr1 Sr1 35.3(2) 6_566 5_667
O3 Sr1 Sr1 120.9(3) 5_666 5_667
O1 Sr1 Sr1 88.0(2) 6_566 5_667
O1 Sr1 Sr1 76.9(2) 5_666 5_667
P1 Sr1 Sr1 60.39(8) 6_566 5_667
P1 Sr1 Sr1 100.46(10) 5_666 5_667
O3 Sr1 Sr1 36.7(3) . 5_666
O3 Sr1 Sr1 158.3(2) 2_656 5_666
O4W Sr1 Sr1 123.1(3) 2_656 5_666
O4W Sr1 Sr1 75.5(3) . 5_666
O3 Sr1 Sr1 120.9(3) 6_566 5_666
O3 Sr1 Sr1 35.3(2) 5_666 5_666
O1 Sr1 Sr1 76.9(2) 6_566 5_666
O1 Sr1 Sr1 88.0(2) 5_666 5_666
P1 Sr1 Sr1 100.46(10) 6_566 5_666
P1 Sr1 Sr1 60.39(8) 5_666 5_666
Sr1 Sr1 Sr1 152.54(12) 5_667 5_666
O2 Co1 O2 93.7(7) 1_455 2_656
O2 Co1 O1 114.9(4) 1_455 5_666
O2 Co1 O1 108.5(4) 2_656 5_666
O2 Co1 O1 108.5(4) 1_455 6_466
O2 Co1 O1 114.9(4) 2_656 6_466
O1 Co1 O1 114.7(6) 5_666 6_466
O3 P1 O2 114.1(6) . .
O3 P1 O1 108.2(6) . .
O2 P1 O1 109.8(7) . .
O3 P1 C1 108.5(9) . .
O2 P1 C1 107.3(8) . .
O1 P1 C1 108.9(7) . .
O3 P1 Sr1 50.2(4) . 5_666
O2 P1 Sr1 127.2(5) . 5_666
O1 P1 Sr1 58.0(4) . 5_666
C1 P1 Sr1 125.5(7) . 5_666
P1 O1 Co1 118.4(6) . 5_666
P1 O1 Sr1 93.8(5) . 5_666
Co1 O1 Sr1 113.4(4) 5_666 5_666
P1 O2 Co1 134.5(7) . 1_655
P1 O3 Sr1 140.6(6) . .
P1 O3 Sr1 103.2(5) . 5_666
Sr1 O3 Sr1 108.0(4) . 5_666
C1 C1 P1 112.9(17) 7_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O3 2.492(11) .
Sr1 O3 2.492(11) 2_656
Sr1 O4W 2.553(12) 2_656
Sr1 O4W 2.553(12) .
Sr1 O3 2.580(11) 6_566
Sr1 O3 2.580(11) 5_666
Sr1 O1 2.780(10) 6_566
Sr1 O1 2.780(10) 5_666
Sr1 P1 3.269(5) 6_566
Sr1 P1 3.269(5) 5_666
Sr1 Sr1 4.1034(15) 5_667
Sr1 Sr1 4.1034(15) 5_666
Co1 O2 1.966(11) 1_455
Co1 O2 1.966(11) 2_656
Co1 O1 1.981(10) 5_666
Co1 O1 1.981(10) 6_466
P1 O3 1.505(11) .
P1 O2 1.513(11) .
P1 O1 1.545(11) .
P1 C1 1.791(19) .
P1 Sr1 3.269(5) 5_666
O1 Co1 1.981(10) 5_666
O1 Sr1 2.780(10) 5_666
O2 Co1 1.966(11) 1_655
O3 Sr1 2.580(11) 5_666
C1 C1 1.51(4) 7_656
