M(H<sub>2</sub>O)(PO<sub>3</sub>C<sub>10</sub>H<sub>6</sub>OH)·(H<sub>2</sub>O)<sub>0.5</sub> (M = Co, Mn, Zn, Cu): a new series of layered metallophosphonate compounds obtained from 6-hydroxy-2-naphthylphosphonic acid.
Beaubras, Félicien; Rueff, Jean-Michel; Perez, Olivier; Veillon, Fabien; Caignaert, Vincent; Lohier, Jean-François; Cardin, Julien; Rogez, Guillaume; Jestin, Charlotte; Couthon, Hélène; Jaffrès, Paul-Alain; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3877–3891; doi:10.1039/c9dt03947c

data_7703015
_publ_section_title
;
 M(H<sub>2</sub>O)(PO<sub>3</sub>C<sub>10</sub>H<sub>6</sub>OH)&#x00B7;(H<sub>2</sub>O)<sub>0.5</sub>
 (M = Co, Mn, Zn, Cu): a new series of layered metallophosphonate
 compounds obtained from 6-hydroxy-2-naphthylphosphonic acid.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3877
_journal_page_last               3891
_journal_paper_doi               10.1039/c9dt03947c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C20 H18 Mn2 O11 P2'
_chemical_formula_weight         606.2
_chemical_name_systematic
'manganese 6-hydroxy-2-naphtylphosphonate hydrate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2019-09-27 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.045(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4672(3)
_cell_length_b                   40.7737(9)
_cell_length_c                   7.6132(10)
_cell_measurement_reflns_used    21445
_cell_measurement_temperature    293
_cell_measurement_theta_max      39.18
_cell_measurement_theta_min      3.16
_cell_volume                     2289.1(3)
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.88
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1311
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12166
_diffrn_reflns_theta_full        36.4
_diffrn_reflns_theta_max         39.53
_diffrn_reflns_theta_min         2.75
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.303
_exptl_crystal_density_diffrn    1.7589
_exptl_crystal_description       platelette
_exptl_crystal_F_000             1228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.26
_refine_ls_goodness_of_fit_ref   2.40
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    -41
_refine_ls_number_parameters     337
_refine_ls_number_reflns         12166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2631
_refine_ls_R_factor_gt           0.1097
_refine_ls_shift/su_max          0.0868
_refine_ls_shift/su_mean         0.0136
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                4572
_reflns_number_total             12166
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c9dt03947c2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703013--7703015.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               7703015