K<sub>2</sub>MgMoP<sub>2</sub>O<sub>10</sub> and K<sub>3</sub>Mg<sub>2</sub>MoP<sub>3</sub>O<sub>14</sub>: two new molybdophosphates exhibiting different optical anisotropies induced by variable dimensionality of the anion framework.
Gao, Zhixia; Feng, Qiuyuan; Lu, Juanjuan; Du, Hong; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10686–10692; doi:10.1039/d4dt01026d

data_7716075
_publ_section_title
;
 K<sub>2</sub>MgMoP<sub>2</sub>O<sub>10</sub> and
 K<sub>3</sub>Mg<sub>2</sub>MoP<sub>3</sub>O<sub>14</sub>: two new
 molybdophosphates exhibiting different optical anisotropies induced by
 variable dimensionality of the anion framework.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10686
_journal_page_last               10692
_journal_paper_doi               10.1039/d4dt01026d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'K2 Mg Mo O10 P2'
_chemical_formula_sum            'K2 Mg Mo O10 P2'
_chemical_formula_weight         420.39
_chemical_name_systematic        1
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-04-05 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.593(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7629(18)
_cell_length_b                   9.7379(16)
_cell_length_c                   10.6366(19)
_cell_measurement_reflns_used    3715
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.84
_cell_volume                     906.7(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13912
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         2.837
_exptl_absorpt_coefficient_mu    2.828
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0900 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.8774.
The \l/2 correction factor is Not present.
;
_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    3.080
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0103P)^2^+3.7770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1684
_reflns_number_total             2089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01026d2.cif
_cod_data_source_block           22222222
_cod_depositor_comments
'Adding full bibliography for 7716075--7716076.cif.'
_cod_database_code               7716075
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.746
_shelx_estimated_absorpt_t_min   0.630
_olex2_refinement_description
;
;
_shelx_res_checksum              45878
_olex2_submission_special_instructions 'No special instructions were received'