Calcium l-Lactate Frameworks as Naturally Degradable Carriers for Pesticides.
Yang, Jingjing; Trickett, Christopher A.; Alahmadi, Salman B.; Alshammari, Ahmad S.; Yaghi, Omar M.; Journal of the American Chemical Society 139 (2017) 8118–8121; doi:10.1021/jacs.7b04542

data_4126212
_publ_section_title
;
 Calcium l-Lactate Frameworks as Naturally Degradable Carriers for
 Pesticides.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8118
_journal_page_last               8121
_journal_paper_doi               10.1021/jacs.7b04542
_journal_volume                  139
_journal_year                    2017
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C74 H121 Ca14 O75, C2 H6 O'
_chemical_formula_sum            'C76 H127 Ca14 O76'
_chemical_formula_weight         2817.89
_chemical_name_common            EcoMOF-1
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-02-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.327(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.3868(11)
_cell_length_b                   13.2612(6)
_cell_length_c                   24.9710(10)
_cell_measurement_reflns_used    9766
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.478
_cell_measurement_theta_min      2.474
_cell_volume                     8075.4(6)
_computing_cell_refinement       'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_molecular_graphics
;
Bruker SHELXTL Bruker-AXS, Madison WI
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
and local programs
;
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            119229
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        27.825
_diffrn_reflns_theta_max         27.885
_diffrn_reflns_theta_min         2.101
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. 
wR2(int) was 0.1378 before and 0.0902 after correction. 
The Ratio of minimum to maximum transmission is 0.6919.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       needle
_exptl_crystal_F_000             2942
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 9595 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.150(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1544
_refine_ls_number_reflns         29436
_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1131P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1772
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                24072
_reflns_number_total             29436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b04542_si_002.cif
_cod_data_source_block           MOF-1201
_cod_depositor_comments          'Adding full bibliography for 4126212.cif.'
_cod_database_code               4126212
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.936
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H29 of O29, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H81 of O81, H71 of O71, H1 of O1, H82 of O82, H47 of
  O47, H70 of O70, H26 of O26, H15 of O15, H40 of O40, H24 of O24, H48 of O48,
  H9 of O9, H4 of O4, H18 of O18, H16 of O16, H75 of O75, H56 of O56, H59 of
  O59, H25 of O25, H64 of O64
2. Shared sites
{C57A, C57B}
3. Restrained distances
 O53-C57B
 1.45 with sigma of 0.02
 O70-H70
 0.85 with sigma of 0.01
 O75-H75
 0.85 with sigma of 0.01
 C21-C22
 1.54 with sigma of 0.02
 C73B-C57B
 1.54 with sigma of 0.02
 C73A-C57B
 1.54 with sigma of 0.02
 O55B-C73A
 2.37 with sigma of 0.02
 C73A-O53
 2.37 with sigma of 0.02
 C73B-O55A
 2.37 with sigma of 0.02
 C73B-O53
 2.37 with sigma of 0.02
 C14-C13
 1.54 with sigma of 0.02
 C25-O33
 1.27 with sigma of 0.02
 C25-O34
 1.27 with sigma of 0.02
 O33-O34
 2.3 with sigma of 0.02
 O40-H40
 0.85 with sigma of 0.01
 O4-H4
 0.85 with sigma of 0.01
 O16-H16
 0.85 with sigma of 0.01
 C66-C67
 1.54 with sigma of 0.02
 C54-C53
 1.54 with sigma of 0.02
 O9-H9
 0.85 with sigma of 0.01
 O71-H71
 0.85 with sigma of 0.01
 O56-H56
 0.85 with sigma of 0.01
 O25-H25
 0.85 with sigma of 0.01
 C24-C25
 1.54 with sigma of 0.02
 C23-C24
 1.54 with sigma of 0.02
 C74-C75
 1.54 with sigma of 0.02
 C71-C70
 1.54 with sigma of 0.02
 C69-C70
 1.54 with sigma of 0.02
 C4-C5
 1.54 with sigma of 0.02
 O47-H47
 0.87 with sigma of 0.01
 C55-C56
 1.54 with sigma of 0.02
 C27-H70
 1.891066 with sigma of 0.02
 Ca6-H70
 3.004549 with sigma of 0.02
 Ca6-H75
 2.97305 with sigma of 0.02
 C46-H40
 1.890728 with sigma of 0.02
 Ca10-H40
 3.029704 with sigma of 0.02
 C2-H4
 1.935258 with sigma of 0.02
 Ca1-H4
 2.941664 with sigma of 0.02
 C13-H16
 1.88918 with sigma of 0.02
 Ca4-H16
 2.986135 with sigma of 0.02
 Ca1-H9
 3.052595 with sigma of 0.02
 C72-H71
 1.884447 with sigma of 0.02
 Ca6-H71
 3.06436 with sigma of 0.02
 C58-H56
 1.913029 with sigma of 0.02
 Ca12-H56
 3.057711 with sigma of 0.02
 C24-H25
 1.930929 with sigma of 0.02
 Ca5-H25
 3.233093 with sigma of 0.02
 C70-H75
 1.896754 with sigma of 0.02
 C5-H9
 1.858189 with sigma of 0.02
 C43-H47
 1.918961 with sigma of 0.02
 Ca10-H47
 3.13176 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C70 \\sim C71: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C22) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.05
Uanis(C73A) \\sim Ueq, Uanis(C73B) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C11) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.05
Uanis(C38) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C54) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C71) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.05
Uanis(C29) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O51B) = Uanis(O51A)
Uanis(C73B) = Uanis(C73A)
Uanis(C57A) = Uanis(C57B)
5. Rigid body (RIGU) restrains
 C24, C25, C23, O33, O34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O51B, C55, O52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C72, C73
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O18, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O21, O22, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O25, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C65, C66, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C55, C56, O51A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O59, C61, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7AA, C53, O68, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O58, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O55B, C57A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O53, C57A, C73B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C71, C70
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O74, C69, O76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C31, O29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O51B(0.5) O51A(0.5) C57B(0.5) O55B(0.5) O55A(0.5) C73B(0.5)
 H73D(0.5) H73E(0.5) H73F(0.5) C73A(0.5) H73G(0.5) H73H(0.5) H73I(0.5) C57A(0.5)
7.a Riding coordinates:
 O29(H29)
7.b Ternary CH refined with riding coordinates:
 C40(H40A), C29(H29A), C43(H43), C49(H49), C36(H36), C27(H27), C33(H33),
 C46(H46), C5(H5), C13(H13), C19(H19), C2(H2), C10(H10), C58(H58), C16(H16A),
 C72(H72), C24(H24A), C61(H61), C70(H70A), C66(H66)
7.c Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B)
7.d Me refined with riding coordinates:
 C44(H44A,H44B,H44C), C7(H7A,H7B,H7C), C41(H41A,H41B,H41C), C28(H28A,H28B,
 H28C), C52(H52A,H52B,H52C), C34(H34A,H34B,H34C), C50(H50A,H50B,H50C), C30(H30A,
 H30B,H30C), C47(H47A,H47B,H47C), C20(H20A,H20B,H20C), C1(H1A,H1B,H1C),
 C38(H38A,H38B,H38C), C73(H73A,H73B,H73C), C62(H62A,H62B,H62C), C59(H59A,H59B,
 H59C), C17(H17A,H17B,H17C), C63(H63A,H63B,H63C), C23(H23A,H23B,H23C), C11(H11A,
 H11B,H11C), C14(H14A,H14B,H14C), C4(H4A,H4B,H4C), C67(H67A,H67B,H67C),
 C56(H56A,H56B,H56C), C71(H71A,H71B,H71C), C22(H22A,H22B,H22C), C54(H54A,H54B,
 H54C), C73B(H73D,H73E,H73F), C73A(H73G,H73H,H73I), C75(H75A,H75B,H75C)
7.e Tetrahedral OH refined with riding coordinates:
 O26(H26), O15(H15), O24(H24), O59(H59), O18(H18), O64(H64)
7.f Idealised tetrahedral OH refined as rotating group:
 O48(H48), O81(H81), O1(H1), O82(H82)
;
_olex2_submission_special_instructions 'No special instructions were received'