Enhancing the chemical flexibility of hybrid perovskites by introducing divalent ligands.
Burley, Lydia G.; Beecham-Lonsdale, James H; Srivastava, Anant Kumar; Collings, Ines E.; Saines, Paul J.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5437–5441; doi:10.1039/d1dt00878a

data_7707097
_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  t~exp~   \w     \q     \k     \f   Frames
  1  \w      0.00  30.00   1.00   15.00    --  -10.46 -99.00  90.00   30
  2  \w     34.00  99.00   1.00   15.00    --   11.79-178.00 -30.00   65
  3  \w    -14.00  69.00   1.00   15.00    --   11.79  46.00 143.00   83
  4  \w    -15.00  54.00   1.00   15.00    --   11.79  57.00  90.00   69
  5  \w    -58.00 -30.00   1.00   15.00    --   11.79 -57.00-180.00   28
  6  \w    -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       '\w 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/[\s^2^(Fo^2^)+(0.0268P)^2^+1.1418P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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