Mg(H2O)6B4O5(OH)4(H2O)3: A new hydrated borate with a short DUV cutoff edge
Wang, Ya; Han, Jian; Guo, Fengjiao; Cheng, Shichao; Yang, Zhihua; Pan, Shilie; Dalton Transactions  (2019) –; doi:10.1039/C9DT03401C

data_7701495
_publ_section_title
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 Mg(H2O)6B4O5(OH)4(H2O)3: A new hydrated borate with a short DUV cutoff
 edge
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03401C
_journal_year                    2019
_chemical_formula_moiety         'H12 Mg O6, 3(H2 O), B4 H4 O9'
_chemical_formula_sum            'B4 H22 Mg O18'
_chemical_formula_weight         377.77
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2018-10-29
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_audit_update_record
;
2019-08-20 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.953(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.208(4)
_cell_length_b                   10.682(4)
_cell_length_c                   12.683(5)
_cell_measurement_reflns_used    1318
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      2.60
_cell_volume                     1499.5(10)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9913
_diffrn_measured_fraction_theta_max 0.9913
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8942
_diffrn_reflns_theta_full        27.4952
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0569 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.8825.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.6729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792.9385
_refine_diff_density_max         0.5010
_refine_diff_density_min         -0.4908
_refine_diff_density_rms         0.1030
_refine_ls_d_res_high            0.7697
_refine_ls_d_res_low             7.8262
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3406
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.0127
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.7060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2204
_reflns_number_total             3406
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9dt03401c2.cif
_cod_data_source_block           AAA
_cod_original_cell_volume        1499.5(9)
_cod_database_code               7701495
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups, {H6a,H6b} of O6, {H4a,H4b} of O4, {H2a,H2b} of O2, {H5a,
  H5b} of O5, {H3a,H3b} of O3, {H1a,H1b} of O1
 At 1.5 times of:
  {H16a,H16b} of O16, {H17a,H17b} of O17, {H18a,H18b} of O18
2. Restrained distances
 O11-H11
 0.84 with sigma of 0.02
 O15-H15
 0.84 with sigma of 0.02
 O12-H12
 0.84 with sigma of 0.02
 O7-H7
 0.84 with sigma of 0.02
 O5-H5b
 0.84 with sigma of 0.02
 O5-H5a
 0.84 with sigma of 0.02
 O4-H4b
 0.84 with sigma of 0.02
 O4-H4a
 0.84 with sigma of 0.02
 O6-H6b
 0.84 with sigma of 0.02
 O6-H6a
 0.84 with sigma of 0.02
 O2-H2b
 0.84 with sigma of 0.02
 O2-H2a
 0.84 with sigma of 0.02
 O1-H1b
 0.84 with sigma of 0.02
 O1-H1a
 0.84 with sigma of 0.02
 O3-H3b
 0.84 with sigma of 0.02
 O3-H3a
 0.84 with sigma of 0.02
3.a Free rotating group:
 O16(H16a,H16b,O17,H17a,H17b,O18,H18a,H18b)
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_olex2_submission_special_instructions 'No special instructions were received'