Amino acid-templated zinc phosphites: low-dimensional structures, fluorescence, and nonlinear optical properties.
Mao, Yumei; Dong, Xuehua; Deng, Yuandan; Li, Jing; Huang, Ling; Zeng, Hongmei; Zou, Guohong; Lin, Zhien; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5442–5445; doi:10.1039/d1dt00939g

data_7707043
_publ_section_title
;
 Amino acid-templated zinc phosphites: low-dimensional structures,
 fluorescence, and nonlinear optical properties.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5442
_journal_page_last               5445
_journal_paper_doi               10.1039/d1dt00939g
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C3 H8 N O5 P Zn'
_chemical_formula_sum            'C3 H8 N O5 P Zn'
_chemical_formula_weight         234.44
_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_Hall           'I 4'
_space_group_name_H-M_alt        'I 4'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-02 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.4078(2)
_cell_length_b                   18.4078(2)
_cell_length_c                   5.29562(10)
_cell_measurement_reflns_used    1780
_cell_measurement_temperature    296.4(2)
_cell_measurement_theta_max      71.2810
_cell_measurement_theta_min      4.7920
_cell_volume                     1794.41(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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      296.4(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -90.00  -2.00   1.00    6.25    --  -36.54 125.00  60.00   88
  2  \w   -106.00 -18.00   1.00    6.25    --  -36.54 -38.00-120.00   88
  3  \w     36.00 128.00   1.00   17.50    --  106.21 -30.00 -90.00   92
  4  \w     36.00 113.00   1.00   17.50    --  106.21-111.00 -30.00   77
  5  \w     89.00 175.00   1.00   17.50    --  106.21  45.00  90.00   86
  6  \w    100.00 176.00   1.00   17.50    --  106.21 111.00  30.00   76
  7  \w   -104.00 -63.00   1.00    6.25    --  -36.54 -57.00 150.00   41
  8  \w   -106.00 -18.00   1.00    6.25    --  -36.54 -38.00  30.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0241815000
_diffrn_orient_matrix_UB_12      -0.0797677000
_diffrn_orient_matrix_UB_13      -0.0252037000
_diffrn_orient_matrix_UB_21      0.0800743000
_diffrn_orient_matrix_UB_22      0.0242425000
_diffrn_orient_matrix_UB_23      0.0014858000
_diffrn_orient_matrix_UB_31      0.0017503000
_diffrn_orient_matrix_UB_32      -0.0070340000
_diffrn_orient_matrix_UB_33      0.2899910000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2645
_diffrn_reflns_point_group_measured_fraction_full 0.761
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_theta_full        67.031
_diffrn_reflns_theta_max         67.031
_diffrn_reflns_theta_min         4.805
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.411
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details
;
 Flack x determined using 290 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1214
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0593
_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^)+(0.1294P)^2^+0.7643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1714
_reflns_Friedel_coverage         0.361
_reflns_Friedel_fraction_full    0.459
_reflns_Friedel_fraction_max     0.457
_reflns_number_gt                1156
_reflns_number_total             1214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00939g2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7707042--7707044.cif.'
_cod_original_cell_volume        1794.41(5)
_cod_database_code               7707043
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.614
_shelx_estimated_absorpt_t_min   0.210
_reflns_odcompleteness_completeness 99.89
_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,H) groups, All P(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 P1(H1), C3(H3A,H3B,H3C)
3.b Ternary CH refined with riding coordinates:
 C2(H2)
3.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_shelx_res_checksum              36940
_shelx_hkl_checksum              67874
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.863
_oxdiff_exptl_absorpt_empirical_full_min 0.724