#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:37:01 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707097.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_7707097
loop_
_publ_author_name
'Burley, Lydia G.'
'Beecham-Lonsdale, James H'
'Srivastava, Anant Kumar'
'Collings, Ines E.'
'Saines, Paul J.'
_publ_section_title
;
 Enhancing the chemical flexibility of hybrid perovskites by introducing
 divalent ligands.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5437
_journal_page_last               5441
_journal_paper_doi               10.1039/d1dt00878a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C4 H2 Er O8, C2 H8 N'
_chemical_formula_sum            'C6 H10 Er N O8'
_chemical_formula_weight         391.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-08 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.821(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1445(5)
_cell_length_b                   9.0168(4)
_cell_length_c                   13.2244(7)
_cell_measurement_reflns_used    6526
_cell_measurement_temperature    500.0(3)
_cell_measurement_theta_max      29.3020
_cell_measurement_theta_min      4.5330
_cell_volume                     1082.69(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      500.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  30.00   1.00   15.00    --  -10.46 -99.00  90.00   30
  2  ω     34.00  99.00   1.00   15.00    --   11.79-178.00 -30.00   65
  3  ω    -14.00  69.00   1.00   15.00    --   11.79  46.00 143.00   83
  4  ω    -15.00  54.00   1.00   15.00    --   11.79  57.00  90.00   69
  5  ω    -58.00 -30.00   1.00   15.00    --   11.79 -57.00-180.00   28
  6  ω    -24.00  59.00   1.00   15.00    --   11.79  19.00  60.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0730568000
_diffrn_orient_matrix_UB_12      -0.0092186000
_diffrn_orient_matrix_UB_13      -0.0119638000
_diffrn_orient_matrix_UB_21      -0.0091623000
_diffrn_orient_matrix_UB_22      0.0619071000
_diffrn_orient_matrix_UB_23      -0.0332282000
_diffrn_orient_matrix_UB_31      0.0261568000
_diffrn_orient_matrix_UB_32      0.0475913000
_diffrn_orient_matrix_UB_33      0.0408872000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10228
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.722
_diffrn_reflns_theta_min         3.423
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    2.401
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.081
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0234
_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)+(0.0268P)²+1.1418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2509
_reflns_number_total             2743
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00878a2.cif
_cod_data_source_block           DMAEr(HCO2)2(C2O4)_500K
_cod_depositor_comments
'Adding full bibliography for 7707096--7707101.cif.'
_cod_database_code               7707097
_shelx_shelxl_version_number     2014/7
_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.
;
_reflns_odcompleteness_completeness 88.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.66
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C)
;
_olex2_date_sample_data_collection 2019-08-07
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.664
_oxdiff_exptl_absorpt_empirical_full_min 0.647
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Er1 Er 0.7500 0.75342(2) 0.2500 0.02293(7) Uani 1 2 d S T P . .
Er2 Er 0.2500 0.21492(2) 0.2500 0.02261(7) Uani 1 2 d S T P . .
O2 O 0.2441(4) 0.3054(4) 0.4146(2) 0.0567(9) Uani 1 1 d . . . . .
O1 O 0.2460(4) 0.3270(4) 0.5796(2) 0.0500(8) Uani 1 1 d . . . . .
O7 O 0.8466(3) 0.9537(4) 0.1635(2) 0.0552(9) Uani 1 1 d . . . . .
O6 O 1.1549(3) 1.0129(3) 0.3374(2) 0.0497(8) Uani 1 1 d . . . . .
O5 O 0.9763(3) 0.8458(4) 0.3370(2) 0.0553(9) Uani 1 1 d . . . . .
O8 O 1.0285(3) 1.1154(4) 0.1606(2) 0.0569(9) Uani 1 1 d . . . . .
O4 O 0.5913(4) 0.5585(4) 0.2526(3) 0.0763(12) Uani 1 1 d . . . . .
O3 O 0.4248(5) 0.3965(5) 0.2653(3) 0.0854(14) Uani 1 1 d . . . . .
C3 C 1.0389(4) 0.9511(4) 0.3001(3) 0.0343(8) Uani 1 1 d . . . . .
C4 C 0.9646(4) 1.0123(4) 0.1993(3) 0.0357(8) Uani 1 1 d . . . . .
C1 C 0.2324(5) 0.2572(5) 0.4984(3) 0.0442(12) Uani 1 1 d . . . . .
H1 H 0.2107 0.1568 0.5023 0.053 Uiso 1 1 calc R . . . .
C2 C 0.4773(6) 0.5031(6) 0.2342(4) 0.0644(15) Uani 1 1 d . . . . .
H2 H 0.4149 0.5531 0.1849 0.077 Uiso 1 1 calc R . . . .
N1 N 0.3167(7) 0.6575(7) 0.5600(5) 0.124(2) Uani 1 1 d . . . . .
H1A H 0.3115 0.5600 0.5695 0.148 Uiso 1 1 calc R . . . .
H1B H 0.3842 0.6942 0.6073 0.148 Uiso 1 1 calc R . . . .
C6 C 0.1739(10) 0.7249(10) 0.5699(8) 0.116(3) Uani 1 1 d . . . . .
H6A H 0.1005 0.6828 0.5202 0.174 Uiso 1 1 calc GR . . . .
H6B H 0.1794 0.8299 0.5591 0.174 Uiso 1 1 calc GR . . . .
H6C H 0.1478 0.7063 0.6370 0.174 Uiso 1 1 calc GR . . . .
C5 C 0.3606(10) 0.6878(11) 0.4568(6) 0.119(3) Uani 1 1 d . . . . .
H5A H 0.2978 0.6332 0.4067 0.179 Uiso 1 1 calc GR . . . .
H5B H 0.4610 0.6577 0.4550 0.179 Uiso 1 1 calc GR . . . .
H5C H 0.3514 0.7920 0.4425 0.179 Uiso 1 1 calc GR . . . .
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'
Er Er -0.2586 4.9576 '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'
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 Er1 O1 144.28(15) 4_665 3_666 ?
O1 Er1 O7 136.99(11) 3_666 . ?
O1 Er1 O7 136.99(11) 4_665 2_655 ?
O1 Er1 O7 74.77(11) 4_665 . ?
O1 Er1 O7 74.77(11) 3_666 2_655 ?
O1 Er1 O5 118.65(12) 3_666 2_655 ?
O1 Er1 O5 74.57(11) 3_666 . ?
O1 Er1 O5 118.65(12) 4_665 . ?
O1 Er1 O5 74.57(11) 4_665 2_655 ?
O7 Er1 O7 80.41(18) . 2_655 ?
O7 Er1 O5 67.39(9) . . ?
O7 Er1 O5 81.56(12) 2_655 . ?
O7 Er1 O5 67.39(9) 2_655 2_655 ?
O7 Er1 O5 81.56(12) . 2_655 ?
O5 Er1 O5 139.30(16) 2_655 . ?
O4 Er1 O1 80.82(13) . 4_665 ?
O4 Er1 O1 71.77(12) 2_655 4_665 ?
O4 Er1 O1 80.82(13) 2_655 3_666 ?
O4 Er1 O1 71.77(12) . 3_666 ?
O4 Er1 O7 150.51(12) . . ?
O4 Er1 O7 107.82(14) 2_655 . ?
O4 Er1 O7 107.81(14) . 2_655 ?
O4 Er1 O7 150.51(12) 2_655 2_655 ?
O4 Er1 O5 76.13(14) . 2_655 ?
O4 Er1 O5 140.84(12) . . ?
O4 Er1 O5 76.13(14) 2_655 . ?
O4 Er1 O5 140.84(12) 2_655 2_655 ?
O4 Er1 O4 79.3(2) 2_655 . ?
O2 Er2 O2 139.04(16) 2 . ?
O2 Er2 O6 76.34(11) . 1_445 ?
O2 Er2 O6 140.58(11) 2 1_445 ?
O2 Er2 O6 140.58(11) . 2_645 ?
O2 Er2 O6 76.34(11) 2 2_645 ?
O2 Er2 O8 77.41(12) 2 1_445 ?
O2 Er2 O8 118.69(13) 2 2_645 ?
O2 Er2 O8 118.69(13) . 1_445 ?
O2 Er2 O8 77.41(12) . 2_645 ?
O6 Er2 O6 79.94(17) 2_645 1_445 ?
O6 Er2 O8 67.41(9) 2_645 2_645 ?
O6 Er2 O8 67.41(9) 1_445 1_445 ?
O6 Er2 O8 79.04(12) 1_445 2_645 ?
O6 Er2 O8 79.04(12) 2_645 1_445 ?
O8 Er2 O8 135.99(16) 1_445 2_645 ?
O3 Er2 O2 76.07(13) . . ?
O3 Er2 O2 74.83(13) 2 . ?
O3 Er2 O2 74.83(13) . 2 ?
O3 Er2 O2 76.07(13) 2 2 ?
O3 Er2 O6 143.15(12) . 1_445 ?
O3 Er2 O6 107.47(15) 2 1_445 ?
O3 Er2 O6 143.15(12) 2 2_645 ?
O3 Er2 O6 107.47(15) . 2_645 ?
O3 Er2 O8 148.84(13) 2 2_645 ?
O3 Er2 O8 148.84(13) . 1_445 ?
O3 Er2 O8 71.47(15) 2 1_445 ?
O3 Er2 O8 71.47(15) . 2_645 ?
O3 Er2 O3 88.2(3) . 2 ?
C1 O2 Er2 138.2(3) . . ?
C1 O1 Er1 131.3(3) . 3_666 ?
C4 O7 Er1 119.8(2) . . ?
C3 O6 Er2 119.6(2) . 1_665 ?
C3 O5 Er1 119.4(2) . . ?
C4 O8 Er2 119.3(2) . 1_665 ?
C2 O4 Er1 152.8(4) . . ?
C2 O3 Er2 150.5(4) . . ?
O6 C3 C4 117.0(3) . . ?
O5 C3 O6 126.8(4) . . ?
O5 C3 C4 116.3(3) . . ?
O7 C4 C3 117.1(3) . . ?
O8 C4 O7 126.3(4) . . ?
O8 C4 C3 116.6(3) . . ?
O2 C1 O1 127.1(4) . . ?
O4 C2 O3 132.7(6) . . ?
C6 N1 C5 110.3(7) . . ?
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
Er1 O1 2.363(3) 4_665 ?
Er1 O1 2.363(3) 3_666 ?
Er1 O7 2.365(3) 2_655 ?
Er1 O7 2.365(3) . ?
Er1 O5 2.395(3) . ?
Er1 O5 2.395(3) 2_655 ?
Er1 O4 2.282(3) 2_655 ?
Er1 O4 2.282(3) . ?
Er2 O2 2.331(3) 2 ?
Er2 O2 2.331(3) . ?
Er2 O6 2.377(3) 2_645 ?
Er2 O6 2.377(3) 1_445 ?
Er2 O8 2.395(3) 2_645 ?
Er2 O8 2.395(3) 1_445 ?
Er2 O3 2.280(3) . ?
Er2 O3 2.280(3) 2 ?
O2 C1 1.206(4) . ?
O1 Er1 2.363(3) 3_666 ?
O1 C1 1.238(4) . ?
O7 C4 1.243(4) . ?
O6 Er2 2.377(3) 1_665 ?
O6 C3 1.246(4) . ?
O5 C3 1.238(4) . ?
O8 Er2 2.395(3) 1_665 ?
O8 C4 1.241(4) . ?
O4 C2 1.155(5) . ?
O3 C2 1.172(5) . ?
C3 C4 1.526(6) . ?
N1 C6 1.460(10) . ?
N1 C5 1.492(10) . ?
