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_7707042
_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                   18.4065(4)
_cell_length_b                   18.4065(4)
_cell_length_c                   5.29289(15)
_cell_measurement_reflns_used    1453
_cell_measurement_temperature    294.4(6)
_cell_measurement_theta_max      70.9490
_cell_measurement_theta_min      4.7980
_cell_volume                     1793.23(7)
_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      294.4(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.002
_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    -54.00  33.00   1.00    7.03    --  -35.23  57.00  90.00   87
  2  \w     23.00  90.00   1.00    7.03    --   35.23-125.00   0.00   67
  3  \w     23.00  90.00   1.00    7.03    --   35.23-125.00 -90.00   67
  4  \w     23.00  90.00   1.00    7.03    --   35.23-125.00-180.00   67
  5  \w    100.00 178.00   1.00   28.14    --  106.90 111.00   0.00   78
  6  \w     36.00 113.00   1.00   28.14    --  106.90-111.00 150.00   77
  7  \w     81.00 178.00   1.00   28.14    --  106.90  30.00-180.00   97
  8  \w     87.00 177.00   1.00   28.14    --  106.90  45.00 -90.00   90
  9  \w   -104.00 -16.00   1.00    7.03    --  -35.23 -77.00 120.00   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      0.0776373000
_diffrn_orient_matrix_UB_12      0.0004580000
_diffrn_orient_matrix_UB_13      -0.1082480000
_diffrn_orient_matrix_UB_21      -0.0284930000
_diffrn_orient_matrix_UB_22      0.0348526000
_diffrn_orient_matrix_UB_23      -0.2454273000
_diffrn_orient_matrix_UB_31      0.0126463000
_diffrn_orient_matrix_UB_32      0.0761117000
_diffrn_orient_matrix_UB_33      0.1131347000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 1.002
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2660
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        67.065
_diffrn_reflns_theta_max         67.065
_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    5.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28445
_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    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.014
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details
;
 Flack x determined using 462 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1443
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0634
_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^)+(0.1242P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1790
_reflns_Friedel_coverage         0.618
_reflns_Friedel_fraction_full    0.786
_reflns_Friedel_fraction_max     0.783
_reflns_number_gt                1350
_reflns_number_total             1443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00939g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7707042--7707044.cif.'
_cod_original_cell_volume        1793.23(10)
_cod_database_code               7707042
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.613
_shelx_estimated_absorpt_t_min   0.260
_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
 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              45374
_shelx_hkl_checksum              15199
_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 3.101
_oxdiff_exptl_absorpt_empirical_full_min 0.616