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_7707100
_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, C H8 N3'
_chemical_formula_sum            'C5 H8 Er N3 O8'
_chemical_formula_weight         405.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_Hall           '-P 2a 2ac'
_space_group_name_H-M_alt        'P c c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-02-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-03-08 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5549(7)
_cell_length_b                   6.6144(4)
_cell_length_c                   19.1726(7)
_cell_measurement_reflns_used    1208
_cell_measurement_temperature    460.0(2)
_cell_measurement_theta_max      71.4770
_cell_measurement_theta_min      4.5970
_cell_volume                     1084.89(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      460.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.965
_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   -103.00 -26.00   1.00    1.00    --  -41.91 -77.00 120.00   77
  2  \w    -92.00  -2.00   1.00    1.00    --  -41.91 125.00-120.00   90
  3  \w      2.00  31.00   1.00    1.00    --   41.91 -99.00-150.00   29
  4  \w     40.00 118.00   1.00    4.00    --  103.72-125.00   0.00   78
  5  \w     38.00  68.00   1.00    4.00    --  103.72-125.00 150.00   30
  6  \w     70.00 113.00   1.00    4.00    --  103.72-125.00 150.00   43
  7  \w     76.00 178.00   1.00    4.00    --  103.72  30.00  90.00  102
  8  \w    101.00 147.00   1.00    4.00    --  103.72 125.00 -30.00   46
  9  \w    110.00 177.00   1.00    4.00    --  103.72 125.00  30.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1360979000
_diffrn_orient_matrix_UB_12      0.1494384000
_diffrn_orient_matrix_UB_13      -0.0101271000
_diffrn_orient_matrix_UB_21      0.1164736000
_diffrn_orient_matrix_UB_22      -0.1777102000
_diffrn_orient_matrix_UB_23      0.0003804000
_diffrn_orient_matrix_UB_31      -0.0171681000
_diffrn_orient_matrix_UB_32      -0.0198761000
_diffrn_orient_matrix_UB_33      -0.0797219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3323
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.708
_diffrn_reflns_theta_min         4.613
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.787
_exptl_absorpt_correction_T_max  0.05465
_exptl_absorpt_correction_T_min  0.00414
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.482
_exptl_crystal_description       sphere
_exptl_crystal_F_000             764
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         3.023
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.463
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1033
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0806
_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^)+(0.1299P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                654
_reflns_number_total             1033
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00878a2.cif
_cod_data_source_block           GuaEr(HCO2)2(C2O4)_460K
_cod_depositor_comments
'Adding full bibliography for 7707096--7707101.cif.'
_cod_database_code               7707100
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C5 N3 O8 Er H8'
_reflns_odcompleteness_completeness 97.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1)
3.b X=CH2 refined with riding coordinates:
 N1(H4,H3), N2(H6,H5)
;
_shelx_res_checksum              97472
_olex2_date_sample_data_collection 2019-12-11
_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 7.149
_oxdiff_exptl_absorpt_empirical_full_min 0.496