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_7707044
_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_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-28
_audit_creation_method
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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                 95.095(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3318(3)
_cell_length_b                   5.2246(2)
_cell_length_c                   15.4277(9)
_cell_measurement_reflns_used    1974
_cell_measurement_temperature    295.0(3)
_cell_measurement_theta_max      27.8200
_cell_measurement_theta_min      4.1080
_cell_volume                     749.20(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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      295.0(3)
_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
;
  1 omega   35.00  119.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       26.2420  178.0000 -180.0000 84

  2 omega  -25.00  107.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       26.2420   38.0000    0.0000 132

  3 omega  -59.00  108.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       26.2420  -19.0000  150.0000 167

  4 omega  -17.00   63.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       26.2420   77.0000 -180.0000 80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0739606000
_diffrn_orient_matrix_UB_12      -0.0113565000
_diffrn_orient_matrix_UB_13      -0.0145782000
_diffrn_orient_matrix_UB_21      -0.0151921000
_diffrn_orient_matrix_UB_22      0.1111546000
_diffrn_orient_matrix_UB_23      0.0239648000
_diffrn_orient_matrix_UB_31      0.0109499000
_diffrn_orient_matrix_UB_32      0.0771897000
_diffrn_orient_matrix_UB_33      -0.0366509000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4789
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.287
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0631P)^2^+0.3622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1304
_reflns_number_total             1545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00939g2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7707042--7707044.cif.'
_cod_original_cell_volume        749.21(6)
_cod_database_code               7707044
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.a Riding coordinates:
 P1(H1)
2.b Ternary CH refined with riding coordinates:
 C2(H2)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
;
_shelx_res_checksum              90474
_shelx_hkl_checksum              63413
_olex2_submission_special_instructions 'No special instructions were received'